CID 977145

3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C20H20N2O3
SMILES
CC(C)COC1=CC=C(C=C1)C2=NN(C=C2C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C20H20N2O3/c1-14(2)13-25-17-10-8-15(9-11-17)19-18(20(23)24)12-22(21-19)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24)
InChIKey
CHTCDJSNOVPGOL-UHFFFAOYSA-N
Compound name
3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1474 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15468 179.7
[M+Na]+ 359.13662 186.4
[M-H]- 335.14012 185.9
[M+NH4]+ 354.18122 191.2
[M+K]+ 375.11056 181.8
[M+H-H2O]+ 319.14466 169.9
[M+HCOO]- 381.14560 198.7
[M+CH3COO]- 395.16125 209.0
[M+Na-2H]- 357.12207 179.5
[M]+ 336.14685 181.6
[M]- 336.14795 181.6
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.