CID 46227788

Chembl610733

Structural Information

Molecular Formula
C20H19NO2
SMILES
CC1=CC=C(C=C1)C2=C(C=C(C=C2)N3C(=CC=C3C)C)C(=O)O
InChI
InChI=1S/C20H19NO2/c1-13-4-8-16(9-5-13)18-11-10-17(12-19(18)20(22)23)21-14(2)6-7-15(21)3/h4-12H,1-3H3,(H,22,23)
InChIKey
NNDKXTNEBORLFJ-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.14157 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14885 172.0
[M+Na]+ 328.13079 181.3
[M-H]- 304.13429 180.4
[M+NH4]+ 323.17539 187.1
[M+K]+ 344.10473 175.7
[M+H-H2O]+ 288.13883 163.8
[M+HCOO]- 350.13977 193.3
[M+CH3COO]- 364.15542 205.8
[M+Na-2H]- 326.11624 171.5
[M]+ 305.14102 173.6
[M]- 305.14212 173.6
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.