CID 457025

4-(4-bromophenyl)-2-methyl-1-(p-tolyl)pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C19H16BrNO2
SMILES
CC1=CC=C(C=C1)N2C=C(C(=C2C)C(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H16BrNO2/c1-12-3-9-16(10-4-12)21-11-17(18(13(21)2)19(22)23)14-5-7-15(20)8-6-14/h3-11H,1-2H3,(H,22,23)
InChIKey
YUVGOTMOZLPSSC-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.03644 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.04372 180.0
[M+Na]+ 392.02566 192.0
[M-H]- 368.02916 190.5
[M+NH4]+ 387.07026 196.3
[M+K]+ 407.99960 179.2
[M+H-H2O]+ 352.03370 178.4
[M+HCOO]- 414.03464 199.1
[M+CH3COO]- 428.05029 211.2
[M+Na-2H]- 390.01111 180.8
[M]+ 369.03589 199.7
[M]- 369.03699 199.7
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.