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

1
Patents

371.06882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.076096 181.5
[M+Na]+ 394.058038 189.1
[M-H]- 370.061544 184.7
[M+NH4]+ 389.102643 188.5
[M+K]+ 410.031978 183.3
[M+H-H2O]+ 354.066080 172.0
[M+HCOO]- 416.067021 194.5
[M+CH3COO]- 430.082671 210.4
[M+Na-2H]- 392.043486 181.9
[M]+ 371.06827142 183.6
[M]- 371.06936858 183.6
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

patents stripe