PubChemLite - Nsc310361 (C22H20F2N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1N=C(N2N1C(=NC2C)SCC(=O)C3=CC=C(C=C3)F)SCC(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C22H20F2N4O2S2/c1-13-25-21(31-11-19(29)15-3-7-17(23)8-4-15)28-14(2)26-22(27(13)28)32-12-20(30)16-5-9-18(24)10-6-16/h3-10,13-14H,11-12H2,1-2H3

InChIKey

HXFZSFMBKDNSMW-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-2-[[7-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazol-3-yl]sulfanyl]ethanone

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]+	475.10686	207.4
[M+Na]+	497.08880	218.2
[M-H]-	473.09230	211.7
[M+NH4]+	492.13340	216.5
[M+K]+	513.06274	210.5
[M+H-H2O]+	457.09684	198.6
[M+HCOO]-	519.09778	212.5
[M+CH3COO]-	533.11343	215.2
[M+Na-2H]-	495.07425	199.4
[M]+	474.09903	212.6
[M]-	474.10013	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.10686

207.4

[M+Na]+

497.08880

218.2

[M-H]-

473.09230

211.7

[M+NH4]+

492.13340

216.5

[M+K]+

513.06274

210.5

[M+H-H2O]+

457.09684

198.6

[M+HCOO]-

519.09778

212.5

[M+CH3COO]-

533.11343

215.2

[M+Na-2H]-

495.07425

199.4

[M]+

474.09903

212.6

[M]-

474.10013

212.6

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

Nsc310361

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe