CID 52908290

1-(2-chloroethyl)-3,5-dimethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H11ClN2O2
SMILES
CC1=C(C(=NN1CCCl)C)C(=O)O
InChI
InChI=1S/C8H11ClN2O2/c1-5-7(8(12)13)6(2)11(10-5)4-3-9/h3-4H2,1-2H3,(H,12,13)
InChIKey
RXGFXRKWRWNSIX-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.0509 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05818 141.2
[M+Na]+ 225.04012 153.0
[M+NH4]+ 220.08472 147.9
[M+K]+ 241.01406 149.8
[M-H]- 201.04362 140.1
[M+Na-2H]- 223.02557 144.8
[M]+ 202.05035 142.6
[M]- 202.05145 142.6
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.