CID 13651022

4-(5-sulfanyl-1h-tetrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C8H6N4O2S
SMILES
C1=CC(=CC=C1C(=O)O)N2C(=S)N=NN2
InChI
InChI=1S/C8H6N4O2S/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)
InChIKey
GDVFHEXRJFFDDB-UHFFFAOYSA-N
Compound name
4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

696
Patents

222.02115 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.02843 145.1
[M+Na]+ 245.01037 156.1
[M-H]- 221.01387 145.4
[M+NH4]+ 240.05497 159.2
[M+K]+ 260.98431 150.8
[M+H-H2O]+ 205.01841 137.6
[M+HCOO]- 267.01935 158.9
[M+CH3COO]- 281.03500 156.8
[M+Na-2H]- 242.99582 146.7
[M]+ 222.02060 145.2
[M]- 222.02170 145.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe