CID 4913402

5-ethyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H8N2O2
SMILES
CCC1=CC(=NN1)C(=O)O
InChI
InChI=1S/C6H8N2O2/c1-2-4-3-5(6(9)10)8-7-4/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKey
WCQYJWRMYFJLRQ-UHFFFAOYSA-N
Compound name
5-ethyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

202
Patents

140.05858 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.065856 127.6
[M+Na]+ 163.047798 136.2
[M-H]- 139.051304 126.3
[M+NH4]+ 158.092403 147.0
[M+K]+ 179.021738 134.2
[M+H-H2O]+ 123.055840 121.4
[M+HCOO]- 185.056781 147.9
[M+CH3COO]- 199.072431 167.6
[M+Na-2H]- 161.033246 132.0
[M]+ 140.05803142 126.2
[M]- 140.05912858 126.2
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