CID 213322

Benzoic acid, m-(2-(p-bromophenyl)-5-methylpyrrol-1-yl)-

Structural Information

Molecular Formula
C18H14BrNO2
SMILES
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H14BrNO2/c1-12-5-10-17(13-6-8-15(19)9-7-13)20(12)16-4-2-3-14(11-16)18(21)22/h2-11H,1H3,(H,21,22)
InChIKey
XMDHKGQVRBXHFE-UHFFFAOYSA-N
Compound name
3-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.02078 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.02806 175.9
[M+Na]+ 378.01000 187.5
[M-H]- 354.01350 186.2
[M+NH4]+ 373.05460 192.4
[M+K]+ 393.98394 174.9
[M+H-H2O]+ 338.01804 174.4
[M+HCOO]- 400.01898 195.4
[M+CH3COO]- 414.03463 189.2
[M+Na-2H]- 375.99545 177.9
[M]+ 355.02023 194.9
[M]- 355.02133 194.9
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.