CID 23005584

5-chloro-3-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H5ClN2O2
SMILES
CC1=C(C(=NN1)Cl)C(=O)O
InChI
InChI=1S/C5H5ClN2O2/c1-2-3(5(9)10)4(6)8-7-2/h1H3,(H,7,8)(H,9,10)
InChIKey
YZRGCZRXBDFQPO-UHFFFAOYSA-N
Compound name
3-chloro-5-methyl-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

160.00395 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.011226 128.1
[M+Na]+ 182.993168 138.7
[M-H]- 158.996674 127.1
[M+NH4]+ 178.037773 147.7
[M+K]+ 198.967108 135.0
[M+H-H2O]+ 143.001210 122.9
[M+HCOO]- 205.002151 144.0
[M+CH3COO]- 219.017801 169.7
[M+Na-2H]- 180.978616 131.8
[M]+ 160.00340142 128.4
[M]- 160.00449858 128.4
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

patents stripe