PubChemLite - 4-[[2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methyl-benzenesulfonic acid (C23H24F2N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C2CCCCC2=C(C=C1)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)O)C)C(F)F

InChI

InChI=1S/C23H24F2N4O4S2/c1-13-7-10-19(17-6-4-3-5-16(13)17)29-22(21(24)25)27-28-23(29)34-12-20(30)26-18-9-8-15(11-14(18)2)35(31,32)33/h7-11,21H,3-6,12H2,1-2H3,(H,26,30)(H,31,32,33)

InChIKey

WMGOYWMZEJDYLY-UHFFFAOYSA-N

Compound name

4-[[2-[[5-(difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbenzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.12798	216.3
[M+Na]+	545.10992	223.0
[M-H]-	521.11342	218.6
[M+NH4]+	540.15452	220.7
[M+K]+	561.08386	215.5
[M+H-H2O]+	505.11796	206.9
[M+HCOO]-	567.11890	217.9
[M+CH3COO]-	581.13455	241.1
[M+Na-2H]-	543.09537	213.5
[M]+	522.12015	217.7
[M]-	522.12125	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.12798

216.3

[M+Na]+

545.10992

223.0

[M-H]-

521.11342

218.6

[M+NH4]+

540.15452

220.7

[M+K]+

561.08386

215.5

[M+H-H2O]+

505.11796

206.9

[M+HCOO]-

567.11890

217.9

[M+CH3COO]-

581.13455

241.1

[M+Na-2H]-

543.09537

213.5

[M]+

522.12015

217.7

[M]-

522.12125

217.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[[2-[[5-(difluoromethyl)-4-(8-methyltetralin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methyl-benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe