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]+ 175.02688 131.8
[M+Na]+ 197.00882 142.5
[M-H]- 173.01232 132.1
[M+NH4]+ 192.05342 151.7
[M+K]+ 212.98276 139.4
[M+H-H2O]+ 157.01686 126.2
[M+HCOO]- 219.01780 148.9
[M+CH3COO]- 233.03345 175.2
[M+Na-2H]- 194.99427 135.6
[M]+ 174.01905 134.4
[M]- 174.02015 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.