CID 670823

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

Structural Information

Molecular Formula
C5H5ClN2O2
SMILES
CN1C(=C(C=N1)Cl)C(=O)O
InChI
InChI=1S/C5H5ClN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
InChIKey
SOCMTMNWGCJGLA-UHFFFAOYSA-N
Compound name
4-chloro-1-methylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

115
Patents

160.00395 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.011226 127.2
[M+Na]+ 182.993168 138.2
[M-H]- 158.996674 127.6
[M+NH4]+ 178.037773 147.6
[M+K]+ 198.967108 135.4
[M+H-H2O]+ 143.001210 121.8
[M+HCOO]- 205.002151 144.6
[M+CH3COO]- 219.017801 172.3
[M+Na-2H]- 180.978616 131.5
[M]+ 160.00340142 129.4
[M]- 160.00449858 129.4
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