CID 5017802

573947-97-4

Structural Information

Molecular Formula
C18H18N6O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N)C3=CC=CC=N3
InChI
InChI=1S/C18H18N6O2S/c1-2-24-17(14-5-3-4-10-20-14)22-23-18(24)27-11-15(25)21-13-8-6-12(7-9-13)16(19)26/h3-10H,2,11H2,1H3,(H2,19,26)(H,21,25)
InChIKey
RUJJONFSVCAASS-UHFFFAOYSA-N
Compound name
4-[[2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1212 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12848 188.0
[M+Na]+ 405.11042 195.4
[M-H]- 381.11392 193.0
[M+NH4]+ 400.15502 195.6
[M+K]+ 421.08436 188.9
[M+H-H2O]+ 365.11846 177.5
[M+HCOO]- 427.11940 203.3
[M+CH3COO]- 441.13505 220.7
[M+Na-2H]- 403.09587 187.8
[M]+ 382.12065 190.0
[M]- 382.12175 190.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.