CID 22972166

4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)benzoic acid

Structural Information

Molecular Formula
C9H6N2O3S
SMILES
C1=CC(=CC=C1C2=NNC(=S)O2)C(=O)O
InChI
InChI=1S/C9H6N2O3S/c12-8(13)6-3-1-5(2-4-6)7-10-11-9(15)14-7/h1-4H,(H,11,15)(H,12,13)
InChIKey
YVUSBBGIDJYPPH-UHFFFAOYSA-N
Compound name
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

222.00992 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01720 144.1
[M+Na]+ 244.99914 154.5
[M-H]- 221.00264 147.5
[M+NH4]+ 240.04374 159.5
[M+K]+ 260.97308 150.9
[M+H-H2O]+ 205.00718 137.7
[M+HCOO]- 267.00812 159.5
[M+CH3COO]- 281.02377 156.8
[M+Na-2H]- 242.98459 146.2
[M]+ 222.00937 145.5
[M]- 222.01047 145.5
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

patents stripe