CID 3791012

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

Structural Information

Molecular Formula
C9H13ClN2O2
SMILES
CCCCN1C(=C(C(=N1)C)C(=O)O)Cl
InChI
InChI=1S/C9H13ClN2O2/c1-3-4-5-12-8(10)7(9(13)14)6(2)11-12/h3-5H2,1-2H3,(H,13,14)
InChIKey
VTLWIDDZVIOQSV-UHFFFAOYSA-N
Compound name
1-butyl-5-chloro-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

216.06656 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07384 145.7
[M+Na]+ 239.05578 157.3
[M+NH4]+ 234.10038 152.3
[M+K]+ 255.02972 153.8
[M-H]- 215.05928 144.6
[M+Na-2H]- 237.04123 149.0
[M]+ 216.06601 147.0
[M]- 216.06711 147.0
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

No patent data available for this compound.