CID 213328

26180-27-8

Structural Information

Molecular Formula
C18H15NO2
SMILES
CC1=CC=C(N1C2=CC=CC=C2C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H15NO2/c1-13-11-12-16(14-7-3-2-4-8-14)19(13)17-10-6-5-9-15(17)18(20)21/h2-12H,1H3,(H,20,21)
InChIKey
HDBAHTOZGLYRSE-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

277.1103 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.117576 163.5
[M+Na]+ 300.099518 171.8
[M-H]- 276.103024 171.4
[M+NH4]+ 295.144123 179.1
[M+K]+ 316.073458 166.5
[M+H-H2O]+ 260.107560 155.1
[M+HCOO]- 322.108501 185.5
[M+CH3COO]- 336.124151 175.6
[M+Na-2H]- 298.084966 165.4
[M]+ 277.10975142 163.5
[M]- 277.11084858 163.5
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

patents stripe