CID 2385861

511284-39-2

Structural Information

Molecular Formula
C12H12N4O3S
SMILES
CN1C=NN=C1SCC(=O)NC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H12N4O3S/c1-16-7-13-15-12(16)20-6-10(17)14-9-4-2-3-8(5-9)11(18)19/h2-5,7H,6H2,1H3,(H,14,17)(H,18,19)
InChIKey
RDOYILDEAZBWGZ-UHFFFAOYSA-N
Compound name
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

292.06302 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.070296 164.0
[M+Na]+ 315.052238 172.0
[M-H]- 291.055744 166.4
[M+NH4]+ 310.096843 176.7
[M+K]+ 331.026178 168.0
[M+H-H2O]+ 275.060280 155.7
[M+HCOO]- 337.061221 179.5
[M+CH3COO]- 351.076871 198.2
[M+Na-2H]- 313.037686 164.4
[M]+ 292.06247142 166.8
[M]- 292.06356858 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.