CID 3077104

133506-53-3

Structural Information

Molecular Formula
C17H17N5O3S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC(CNC3=CC=CC=C3C(=O)O)O
InChI
InChI=1S/C17H17N5O3S/c23-13(10-18-15-9-5-4-8-14(15)16(24)25)11-26-17-19-20-21-22(17)12-6-2-1-3-7-12/h1-9,13,18,23H,10-11H2,(H,24,25)
InChIKey
IBVUXVDLWICEKG-UHFFFAOYSA-N
Compound name
2-[[2-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpropyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.10522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.112496 181.7
[M+Na]+ 394.094438 188.0
[M-H]- 370.097944 184.3
[M+NH4]+ 389.139043 188.6
[M+K]+ 410.068378 181.9
[M+H-H2O]+ 354.102480 171.8
[M+HCOO]- 416.103421 194.1
[M+CH3COO]- 430.119071 189.7
[M+Na-2H]- 392.079886 182.4
[M]+ 371.10467142 183.1
[M]- 371.10576858 183.1
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.