PubChemLite - 3-[(4-fluorophenyl)sulfanyl]-n-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide (C19H15FN6OS3)

Structural Information

Molecular Formula

SMILES

CC1=CSC(=N1)NC(=O)C2=C(C=CC(=N2)SC3=NN=CN3C)SC4=CC=C(C=C4)F

InChI

InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)

InChIKey

SJTQKYKXCYVFHX-UHFFFAOYSA-N

Compound name

3-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

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]+	459.05263	195.3
[M+Na]+	481.03457	209.3
[M-H]-	457.03807	202.6
[M+NH4]+	476.07917	203.1
[M+K]+	497.00851	199.1
[M+H-H2O]+	441.04261	188.0
[M+HCOO]-	503.04355	202.2
[M+CH3COO]-	517.05920	204.5
[M+Na-2H]-	479.02002	192.1
[M]+	458.04480	200.5
[M]-	458.04590	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.05263

195.3

[M+Na]+

481.03457

209.3

[M-H]-

457.03807

202.6

[M+NH4]+

476.07917

203.1

[M+K]+

497.00851

199.1

[M+H-H2O]+

441.04261

188.0

[M+HCOO]-

503.04355

202.2

[M+CH3COO]-

517.05920

204.5

[M+Na-2H]-

479.02002

192.1

[M]+

458.04480

200.5

[M]-

458.04590

200.5

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

3-[(4-fluorophenyl)sulfanyl]-n-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4h-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe