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]+ 372.11250 181.7
[M+Na]+ 394.09444 188.0
[M-H]- 370.09794 184.3
[M+NH4]+ 389.13904 188.6
[M+K]+ 410.06838 181.9
[M+H-H2O]+ 354.10248 171.8
[M+HCOO]- 416.10342 194.1
[M+CH3COO]- 430.11907 189.7
[M+Na-2H]- 392.07989 182.4
[M]+ 371.10467 183.1
[M]- 371.10577 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.