CID 7130697

872319-73-8

Structural Information

Molecular Formula
C15H12N4O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)CSC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C15H12N4O2S/c20-15(21)12-8-4-5-9-13(12)22-10-14-16-17-18-19(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
InChIKey
ZKMNYYRQCYUFRP-UHFFFAOYSA-N
Compound name
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06808 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07536 169.1
[M+Na]+ 335.05730 178.6
[M-H]- 311.06080 173.3
[M+NH4]+ 330.10190 179.7
[M+K]+ 351.03124 172.5
[M+H-H2O]+ 295.06534 159.5
[M+HCOO]- 357.06628 183.4
[M+CH3COO]- 371.08193 179.5
[M+Na-2H]- 333.04275 170.5
[M]+ 312.06753 171.5
[M]- 312.06863 171.5
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.