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]+ 279.089476 162.6
[M+Na]+ 301.071418 172.5
[M-H]- 277.074924 166.3
[M+NH4]+ 296.116023 178.4
[M+K]+ 317.045358 167.4
[M+H-H2O]+ 261.079460 155.8
[M+HCOO]- 323.080401 177.0
[M+CH3COO]- 337.096051 195.7
[M+Na-2H]- 299.056866 164.7
[M]+ 278.08165142 165.8
[M]- 278.08274858 165.8
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.