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]+ 322.096846 172.3
[M+Na]+ 344.078788 180.2
[M-H]- 320.082294 175.7
[M+NH4]+ 339.123393 184.2
[M+K]+ 360.052728 176.4
[M+H-H2O]+ 304.086830 163.3
[M+HCOO]- 366.087771 189.2
[M+CH3COO]- 380.103421 208.7
[M+Na-2H]- 342.064236 171.7
[M]+ 321.08902142 175.8
[M]- 321.09011858 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.