CID 600040

98198-65-3

Structural Information

Molecular Formula
C6H7ClN2O2
SMILES
CC1=NN(C(=C1Cl)C(=O)O)C
InChI
InChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)
InChIKey
BSCNPVBDEITWDU-UHFFFAOYSA-N
Compound name
4-chloro-1,3-dimethylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

174.0196 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.026876 131.3
[M+Na]+ 197.008818 142.9
[M-H]- 173.012324 131.9
[M+NH4]+ 192.053423 151.5
[M+K]+ 212.982758 139.8
[M+H-H2O]+ 157.016860 126.1
[M+HCOO]- 219.017801 148.4
[M+CH3COO]- 233.033451 176.5
[M+Na-2H]- 194.994266 134.4
[M]+ 174.01905142 134.3
[M]- 174.02014858 134.3
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