CID 457034

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

Structural Information

Molecular Formula
C19H16ClNO2
SMILES
CC1=CC=C(C=C1)C2=CN(C(=C2C(=O)O)C)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H16ClNO2/c1-12-3-5-14(6-4-12)17-11-21(13(2)18(17)19(22)23)16-9-7-15(20)8-10-16/h3-11H,1-2H3,(H,22,23)
InChIKey
MVQJPHKRMYRODD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.08694 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09422 174.9
[M+Na]+ 348.07616 185.3
[M-H]- 324.07966 183.1
[M+NH4]+ 343.12076 190.0
[M+K]+ 364.05010 178.3
[M+H-H2O]+ 308.08420 167.2
[M+HCOO]- 370.08514 191.8
[M+CH3COO]- 384.10079 186.8
[M+Na-2H]- 346.06161 174.3
[M]+ 325.08639 178.4
[M]- 325.08749 178.4
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.