CID 4962699

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

Structural Information

Molecular Formula
C5H6N2O2S
SMILES
CCC1=C(SN=N1)C(=O)O
InChI
InChI=1S/C5H6N2O2S/c1-2-3-4(5(8)9)10-7-6-3/h2H2,1H3,(H,8,9)
InChIKey
VPKZWNGODJNQKN-UHFFFAOYSA-N
Compound name
4-ethylthiadiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

158.015 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02228 129.4
[M+Na]+ 181.00422 139.4
[M-H]- 157.00772 130.0
[M+NH4]+ 176.04882 149.6
[M+K]+ 196.97816 137.6
[M+H-H2O]+ 141.01226 123.5
[M+HCOO]- 203.01320 146.4
[M+CH3COO]- 217.02885 171.1
[M+Na-2H]- 178.98967 131.4
[M]+ 158.01445 132.0
[M]- 158.01555 132.0
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