CID 3003109

2-chloro-n-(3-pyrazin-2-yl-5-sulfanyl-1,2,4-triazol-4-yl)benzamide

Structural Information

Molecular Formula
C13H9ClN6OS
SMILES
C1=CC=C(C(=C1)C(=O)NN2C(=NNC2=S)C3=NC=CN=C3)Cl
InChI
InChI=1S/C13H9ClN6OS/c14-9-4-2-1-3-8(9)12(21)19-20-11(17-18-13(20)22)10-7-15-5-6-16-10/h1-7H,(H,18,22)(H,19,21)
InChIKey
BYRMAWCWQGZOJS-UHFFFAOYSA-N
Compound name
2-chloro-N-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.02472 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03200 170.9
[M+Na]+ 355.01394 182.3
[M-H]- 331.01744 174.3
[M+NH4]+ 350.05854 180.3
[M+K]+ 370.98788 173.8
[M+H-H2O]+ 315.02198 161.4
[M+HCOO]- 377.02292 180.7
[M+CH3COO]- 391.03857 180.8
[M+Na-2H]- 352.99939 172.7
[M]+ 332.02417 172.6
[M]- 332.02527 172.6
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.