CID 43324406

1-tert-butyl-3-(2-chlorophenyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H15ClN2O2
SMILES
CC(C)(C)N1C=C(C(=N1)C2=CC=CC=C2Cl)C(=O)O
InChI
InChI=1S/C14H15ClN2O2/c1-14(2,3)17-8-10(13(18)19)12(16-17)9-6-4-5-7-11(9)15/h4-8H,1-3H3,(H,18,19)
InChIKey
NMTCBXWSDNRERC-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0822 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.08948 162.7
[M+Na]+ 301.07142 175.9
[M+NH4]+ 296.11602 169.5
[M+K]+ 317.04536 172.1
[M-H]- 277.07492 163.8
[M+Na-2H]- 299.05687 168.9
[M]+ 278.08165 165.1
[M]- 278.08275 165.1
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

No patent data available for this compound.