CID 457035

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

Structural Information

Molecular Formula
C19H16FNO2
SMILES
CC1=CC=C(C=C1)C2=CN(C(=C2C(=O)O)C)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H16FNO2/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
OCWXLBVBSWEFDI-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.11652 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12380 170.6
[M+Na]+ 332.10574 180.3
[M-H]- 308.10924 177.7
[M+NH4]+ 327.15034 185.4
[M+K]+ 348.07968 174.4
[M+H-H2O]+ 292.11378 161.5
[M+HCOO]- 354.11472 191.1
[M+CH3COO]- 368.13037 205.5
[M+Na-2H]- 330.09119 170.0
[M]+ 309.11597 170.8
[M]- 309.11707 170.8
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.