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 145.3
[M+Na]+ 239.05578 155.6
[M-H]- 215.05928 145.4
[M+NH4]+ 234.10038 163.8
[M+K]+ 255.02972 151.8
[M+H-H2O]+ 199.06382 139.5
[M+HCOO]- 261.06476 161.4
[M+CH3COO]- 275.08041 185.4
[M+Na-2H]- 237.04123 146.8
[M]+ 216.06601 149.4
[M]- 216.06711 149.4
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

No patent data available for this compound.