CID 125452943

4-(chloromethyl)-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H7ClN2O2
SMILES
CN1C=C(C(=N1)C(=O)O)CCl
InChI
InChI=1S/C6H7ClN2O2/c1-9-3-4(2-7)5(8-9)6(10)11/h3H,2H2,1H3,(H,10,11)
InChIKey
MRYQBMQMCHKMNU-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.0196 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.026876 131.8
[M+Na]+ 197.008818 142.5
[M-H]- 173.012324 132.1
[M+NH4]+ 192.053423 151.7
[M+K]+ 212.982758 139.4
[M+H-H2O]+ 157.016860 126.2
[M+HCOO]- 219.017801 148.9
[M+CH3COO]- 233.033451 175.2
[M+Na-2H]- 194.994266 135.6
[M]+ 174.01905142 134.4
[M]- 174.02014858 134.4
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.