CID 457033

1,4-bis(4-methylphenyl)-2-methyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C20H19NO2
SMILES
CC1=CC=C(C=C1)C2=CN(C(=C2C(=O)O)C)C3=CC=C(C=C3)C
InChI
InChI=1S/C20H19NO2/c1-13-4-8-16(9-5-13)18-12-21(15(3)19(18)20(22)23)17-10-6-14(2)7-11-17/h4-12H,1-3H3,(H,22,23)
InChIKey
WKYYYNZCAVLPFE-UHFFFAOYSA-N
Compound name
2-methyl-1,4-bis(4-methylphenyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.14157 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.148846 172.0
[M+Na]+ 328.130788 181.3
[M-H]- 304.134294 180.4
[M+NH4]+ 323.175393 187.1
[M+K]+ 344.104728 175.7
[M+H-H2O]+ 288.138830 163.8
[M+HCOO]- 350.139771 193.3
[M+CH3COO]- 364.155421 205.8
[M+Na-2H]- 326.116236 171.5
[M]+ 305.14102142 173.6
[M]- 305.14211858 173.6
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.