CID 68676

1-isobutyl-3,4-diphenylpyrazole-5-acetic acid

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CC(C)CN1C(=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C21H22N2O2/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,24,25)
InChIKey
JBJASTVVFKIZBG-UHFFFAOYSA-N
Compound name
2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1031
Patents

334.16812 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17540 181.3
[M+Na]+ 357.15734 187.7
[M-H]- 333.16084 187.3
[M+NH4]+ 352.20194 192.9
[M+K]+ 373.13128 182.2
[M+H-H2O]+ 317.16538 171.4
[M+HCOO]- 379.16632 199.8
[M+CH3COO]- 393.18197 209.9
[M+Na-2H]- 355.14279 180.4
[M]+ 334.16757 182.1
[M]- 334.16867 182.1
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.