CID 23005664

5-ethyl-1h-pyrazole-4-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

140.05858 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06586 127.6
[M+Na]+ 163.04780 136.2
[M-H]- 139.05130 126.3
[M+NH4]+ 158.09240 147.0
[M+K]+ 179.02174 134.2
[M+H-H2O]+ 123.05584 121.4
[M+HCOO]- 185.05678 147.9
[M+CH3COO]- 199.07243 167.6
[M+Na-2H]- 161.03325 132.0
[M]+ 140.05803 126.2
[M]- 140.05913 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

No literature data available for this compound.

Patent stripe

patents stripe