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]+ 217.073836 145.3
[M+Na]+ 239.055778 155.6
[M-H]- 215.059284 145.4
[M+NH4]+ 234.100383 163.8
[M+K]+ 255.029718 151.8
[M+H-H2O]+ 199.063820 139.5
[M+HCOO]- 261.064761 161.4
[M+CH3COO]- 275.080411 185.4
[M+Na-2H]- 237.041226 146.8
[M]+ 216.06601142 149.4
[M]- 216.06710858 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.