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 177.1
[M+Na]+ 342.14645 183.7
[M-H]- 318.14995 184.6
[M+NH4]+ 337.19105 190.9
[M+K]+ 358.12039 178.4
[M+H-H2O]+ 302.15449 168.3
[M+HCOO]- 364.15543 197.1
[M+CH3COO]- 378.17108 207.2
[M+Na-2H]- 340.13190 176.3
[M]+ 319.15668 177.6
[M]- 319.15778 177.6
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.