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]+ 293.07030 164.0
[M+Na]+ 315.05224 172.0
[M-H]- 291.05574 166.4
[M+NH4]+ 310.09684 176.7
[M+K]+ 331.02618 168.0
[M+H-H2O]+ 275.06028 155.7
[M+HCOO]- 337.06122 179.5
[M+CH3COO]- 351.07687 198.2
[M+Na-2H]- 313.03769 164.4
[M]+ 292.06247 166.8
[M]- 292.06357 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.