CID 26370411

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

160.00395 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01123 127.2
[M+Na]+ 182.99317 138.2
[M-H]- 158.99667 127.6
[M+NH4]+ 178.03777 147.6
[M+K]+ 198.96711 135.4
[M+H-H2O]+ 143.00121 121.8
[M+HCOO]- 205.00215 144.6
[M+CH3COO]- 219.01780 172.3
[M+Na-2H]- 180.97862 131.5
[M]+ 160.00340 129.4
[M]- 160.00450 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

No literature data available for this compound.

Patent stripe

patents stripe