CID 14770682

127892-62-0

Structural Information

Molecular Formula
C7H9ClN2O2
SMILES
CCC1=NN(C(=C1Cl)C(=O)O)C
InChI
InChI=1S/C7H9ClN2O2/c1-3-4-5(8)6(7(11)12)10(2)9-4/h3H2,1-2H3,(H,11,12)
InChIKey
NXAIFVHVBHMNJS-UHFFFAOYSA-N
Compound name
4-chloro-3-ethyl-1-methylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

85
Patents

188.03525 Da
Monoisotopic Mass

1.6
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

literature stripe

Patent stripe

patents stripe