CID 54595583

5-chloro-1-ethyl-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H9ClN2O2
SMILES
CCN1C(=C(C(=N1)C)C(=O)O)Cl
InChI
InChI=1S/C7H9ClN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12)
InChIKey
PCQXUQOQZIPAGE-UHFFFAOYSA-N
Compound name
5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.03525 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.042526 136.0
[M+Na]+ 211.024468 147.1
[M-H]- 187.027974 136.4
[M+NH4]+ 206.069073 155.6
[M+K]+ 226.998408 143.8
[M+H-H2O]+ 171.032510 130.6
[M+HCOO]- 233.033451 152.7
[M+CH3COO]- 247.049101 179.5
[M+Na-2H]- 209.009916 138.6
[M]+ 188.03470142 139.3
[M]- 188.03579858 139.3
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

No patent data available for this compound.