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 172.3
[M+Na]+ 344.07879 180.2
[M-H]- 320.08229 175.7
[M+NH4]+ 339.12339 184.2
[M+K]+ 360.05273 176.4
[M+H-H2O]+ 304.08683 163.3
[M+HCOO]- 366.08777 189.2
[M+CH3COO]- 380.10342 208.7
[M+Na-2H]- 342.06424 171.7
[M]+ 321.08902 175.8
[M]- 321.09012 175.8
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.