CID 176472606

4-[4-(2-phenylpropan-2-yl)anilino]benzoic acid

Structural Information

Molecular Formula
C22H21NO2
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C22H21NO2/c1-22(2,17-6-4-3-5-7-17)18-10-14-20(15-11-18)23-19-12-8-16(9-13-19)21(24)25/h3-15,23H,1-2H3,(H,24,25)
InChIKey
RLJTVOXIAAEKBT-UHFFFAOYSA-N
Compound name
4-[4-(2-phenylpropan-2-yl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.15723 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.164506 179.6
[M+Na]+ 354.146448 184.7
[M-H]- 330.149954 187.7
[M+NH4]+ 349.191053 191.6
[M+K]+ 370.120388 179.2
[M+H-H2O]+ 314.154490 170.6
[M+HCOO]- 376.155431 199.9
[M+CH3COO]- 390.171081 211.3
[M+Na-2H]- 352.131896 184.0
[M]+ 331.15668142 177.9
[M]- 331.15777858 177.9
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.