PubChemLite - 538336-70-8 (C26H26N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)NC4=CC=CC(=C4)C

InChI

InChI=1S/C26H26N4OS2/c1-18-10-12-23(13-11-18)32-16-24-28-29-26(30(24)22-9-5-7-20(3)15-22)33-17-25(31)27-21-8-4-6-19(2)14-21/h4-15H,16-17H2,1-3H3,(H,27,31)

InChIKey

OHUBZQWAIFMYLE-UHFFFAOYSA-N

Compound name

N-(3-methylphenyl)-2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	475.16210	211.7
[M+Na]+	497.14404	220.4
[M-H]-	473.14754	220.7
[M+NH4]+	492.18864	218.4
[M+K]+	513.11798	210.6
[M+H-H2O]+	457.15208	201.6
[M+HCOO]-	519.15302	222.1
[M+CH3COO]-	533.16867	219.4
[M+Na-2H]-	495.12949	208.4
[M]+	474.15427	216.5
[M]-	474.15537	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.16210

211.7

[M+Na]+

497.14404

220.4

[M-H]-

473.14754

220.7

[M+NH4]+

492.18864

218.4

[M+K]+

513.11798

210.6

[M+H-H2O]+

457.15208

201.6

[M+HCOO]-

519.15302

222.1

[M+CH3COO]-

533.16867

219.4

[M+Na-2H]-

495.12949

208.4

[M]+

474.15427

216.5

[M]-

474.15537

216.5

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

538336-70-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe