CID 20308918

2-(5-sulfanylidene-4,5-dihydro-1h-1,2,4-triazol-3-yl)benzoic acid

Structural Information

Molecular Formula
C9H7N3O2S
SMILES
C1=CC=C(C(=C1)C2=NC(=S)NN2)C(=O)O
InChI
InChI=1S/C9H7N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)
InChIKey
JWOZQWKZSCWSJU-UHFFFAOYSA-N
Compound name
2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

221.0259 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03318 145.5
[M+Na]+ 244.01512 155.6
[M-H]- 220.01862 145.6
[M+NH4]+ 239.05972 160.3
[M+K]+ 259.98906 149.4
[M+H-H2O]+ 204.02316 138.7
[M+HCOO]- 266.02410 158.8
[M+CH3COO]- 280.03975 156.8
[M+Na-2H]- 242.00057 146.4
[M]+ 221.02535 143.7
[M]- 221.02645 143.7
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