CID 206056

Brn 0428345

Structural Information

Molecular Formula
C21H21NO2
SMILES
CC1=CC(=C(N1C(C2=CC=CC=C2)C3=CC=CC=C3)C)CC(=O)O
InChI
InChI=1S/C21H21NO2/c1-15-13-19(14-20(23)24)16(2)22(15)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,21H,14H2,1-2H3,(H,23,24)
InChIKey
KRVVGMPUBYDJRO-UHFFFAOYSA-N
Compound name
2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.15723 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16451 178.2
[M+Na]+ 342.14645 192.4
[M+NH4]+ 337.19105 185.8
[M+K]+ 358.12039 186.7
[M-H]- 318.14995 183.3
[M+Na-2H]- 340.13190 186.9
[M]+ 319.15668 181.7
[M]- 319.15778 181.7
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.