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
2
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]+ 335.175396 181.3
[M+Na]+ 357.157338 187.7
[M-H]- 333.160844 187.3
[M+NH4]+ 352.201943 192.9
[M+K]+ 373.131278 182.2
[M+H-H2O]+ 317.165380 171.4
[M+HCOO]- 379.166321 199.8
[M+CH3COO]- 393.181971 209.9
[M+Na-2H]- 355.142786 180.4
[M]+ 334.16757142 182.1
[M]- 334.16866858 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

literature stripe

Patent stripe

patents stripe