CID 3003106

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

Structural Information

Molecular Formula
C14H12N6OS
SMILES
CC1=CC=C(C=C1)C(=O)NN2C(=NNC2=S)C3=NC=CN=C3
InChI
InChI=1S/C14H12N6OS/c1-9-2-4-10(5-3-9)13(21)19-20-12(17-18-14(20)22)11-8-15-6-7-16-11/h2-8H,1H3,(H,18,22)(H,19,21)
InChIKey
ADRWSYLJOJKLMP-UHFFFAOYSA-N
Compound name
4-methyl-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

312.0793 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08658 170.4
[M+Na]+ 335.06852 180.9
[M-H]- 311.07202 173.9
[M+NH4]+ 330.11312 179.7
[M+K]+ 351.04246 173.2
[M+H-H2O]+ 295.07656 160.6
[M+HCOO]- 357.07750 184.6
[M+CH3COO]- 371.09315 180.3
[M+Na-2H]- 333.05397 172.1
[M]+ 312.07875 170.6
[M]- 312.07985 170.6
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.