CID 42065015

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

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
CCCC1=C(SN=N1)C(=O)O
InChI
InChI=1S/C6H8N2O2S/c1-2-3-4-5(6(9)10)11-8-7-4/h2-3H2,1H3,(H,9,10)
InChIKey
OIEJOFLPFAPTEP-UHFFFAOYSA-N
Compound name
4-propylthiadiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

172.03065 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.037926 133.9
[M+Na]+ 195.019868 143.4
[M-H]- 171.023374 134.3
[M+NH4]+ 190.064473 153.5
[M+K]+ 210.993808 141.4
[M+H-H2O]+ 155.027910 127.8
[M+HCOO]- 217.028851 150.5
[M+CH3COO]- 231.044501 174.1
[M+Na-2H]- 193.005316 135.3
[M]+ 172.03010142 136.8
[M]- 172.03119858 136.8
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