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

6
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 145.5
[M+Na]+ 244.99914 157.7
[M+NH4]+ 240.04374 152.0
[M+K]+ 260.97308 153.4
[M-H]- 221.00264 147.5
[M+Na-2H]- 242.98459 150.5
[M]+ 222.00937 148.0
[M]- 222.01047 148.0
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