CID 457023

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

Structural Information

Molecular Formula
C18H13ClFNO2
SMILES
CC1=C(C(=CN1C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C18H13ClFNO2/c1-11-17(18(22)23)16(12-2-4-13(19)5-3-12)10-21(11)15-8-6-14(20)7-9-15/h2-10H,1H3,(H,22,23)
InChIKey
QTMQSZNNBNRTJQ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0619 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06918 172.8
[M+Na]+ 352.05112 183.8
[M-H]- 328.05462 179.8
[M+NH4]+ 347.09572 187.7
[M+K]+ 368.02506 176.4
[M+H-H2O]+ 312.05916 164.3
[M+HCOO]- 374.06010 189.1
[M+CH3COO]- 388.07575 184.6
[M+Na-2H]- 350.03657 172.2
[M]+ 329.06135 175.0
[M]- 329.06245 175.0
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.