CID 2737167

4-phenyl-1,2,3-thiadiazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H6N2O2S
SMILES
C1=CC=C(C=C1)C2=C(SN=N2)C(=O)O
InChI
InChI=1S/C9H6N2O2S/c12-9(13)8-7(10-11-14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKey
DQZLGXDVESJWKA-UHFFFAOYSA-N
Compound name
4-phenylthiadiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

167
Patents

206.015 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.022276 140.8
[M+Na]+ 229.004218 150.6
[M-H]- 205.007724 144.7
[M+NH4]+ 224.048823 158.8
[M+K]+ 244.978158 147.1
[M+H-H2O]+ 189.012260 133.9
[M+HCOO]- 251.013201 158.3
[M+CH3COO]- 265.028851 154.0
[M+Na-2H]- 226.989666 143.4
[M]+ 206.01445142 142.5
[M]- 206.01554858 142.5
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