CID 213331

26180-30-3

Structural Information

Molecular Formula
C18H15NO2
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H15NO2/c1-13-7-12-17(14-5-3-2-4-6-14)19(13)16-10-8-15(9-11-16)18(20)21/h2-12H,1H3,(H,20,21)
InChIKey
HBCZMEBBIJRTOC-UHFFFAOYSA-N
Compound name
4-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

277.1103 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11758 165.1
[M+Na]+ 300.09952 180.3
[M+NH4]+ 295.14412 173.3
[M+K]+ 316.07346 174.4
[M-H]- 276.10302 170.4
[M+Na-2H]- 298.08497 174.9
[M]+ 277.10975 168.9
[M]- 277.11085 168.9
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

patents stripe