CID 3456632

325994-75-0

Structural Information

Molecular Formula
C13H15N5O3S
SMILES
CC1=NN=C(N1N)SCC(=O)NC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C13H15N5O3S/c1-8-16-17-13(18(8)14)22-7-11(19)15-10-5-3-9(4-6-10)12(20)21-2/h3-6H,7,14H2,1-2H3,(H,15,19)
InChIKey
OXVLVAVRJSHVNF-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.08957 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09685 172.5
[M+Na]+ 344.07879 181.4
[M+NH4]+ 339.12339 177.0
[M+K]+ 360.05273 177.9
[M-H]- 320.08229 173.4
[M+Na-2H]- 342.06424 176.5
[M]+ 321.08902 173.9
[M]- 321.09012 173.9
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.