CID 43324342

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

Structural Information

Molecular Formula
C15H18N2O2
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C(C)(C)C)C(=O)O
InChI
InChI=1S/C15H18N2O2/c1-10-5-7-11(8-6-10)17-9-12(14(18)19)13(16-17)15(2,3)4/h5-9H,1-4H3,(H,18,19)
InChIKey
CKVHHAOCCGQKJF-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.13684 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14412 160.5
[M+Na]+ 281.12606 169.3
[M-H]- 257.12956 164.2
[M+NH4]+ 276.17066 176.3
[M+K]+ 297.10000 165.8
[M+H-H2O]+ 241.13410 153.3
[M+HCOO]- 303.13504 179.3
[M+CH3COO]- 317.15069 195.0
[M+Na-2H]- 279.11151 162.7
[M]+ 258.13629 162.1
[M]- 258.13739 162.1
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.