CID 3077112

133526-80-4

Structural Information

Molecular Formula
C16H13N5O4S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC(=C(C=C3)C(=O)O)O
InChI
InChI=1S/C16H13N5O4S/c22-13-8-10(6-7-12(13)15(24)25)17-14(23)9-26-16-18-19-20-21(16)11-4-2-1-3-5-11/h1-8,22H,9H2,(H,17,23)(H,24,25)
InChIKey
PCMZWOJGSGHANI-UHFFFAOYSA-N
Compound name
2-hydroxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.06882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07610 181.9
[M+Na]+ 394.05804 193.0
[M+NH4]+ 389.10264 185.7
[M+K]+ 410.03198 189.2
[M-H]- 370.06154 183.3
[M+Na-2H]- 392.04349 188.2
[M]+ 371.06827 183.9
[M]- 371.06937 183.9
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.