CID 46227793

Chembl595968

Structural Information

Molecular Formula
C19H17NO2
SMILES
CC1=CC=C(N1C2=CC(=C(C=C2)C3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C19H17NO2/c1-13-8-9-14(2)20(13)16-10-11-17(18(12-16)19(21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,22)
InChIKey
AOSXCWNCDIBJQC-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.12592 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.13320 167.8
[M+Na]+ 314.11514 176.6
[M-H]- 290.11864 176.0
[M+NH4]+ 309.15974 183.1
[M+K]+ 330.08908 171.2
[M+H-H2O]+ 274.12318 159.5
[M+HCOO]- 336.12412 189.5
[M+CH3COO]- 350.13977 201.6
[M+Na-2H]- 312.10059 168.5
[M]+ 291.12537 168.6
[M]- 291.12647 168.6
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

No patent data available for this compound.