CID 457031

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

Structural Information

Molecular Formula
C18H13F2NO2
SMILES
CC1=C(C(=CN1C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)O
InChI
InChI=1S/C18H13F2NO2/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
ITYQWCANXNJJEI-UHFFFAOYSA-N
Compound name
1,4-bis(4-fluorophenyl)-2-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.09143 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09871 169.0
[M+Na]+ 336.08065 179.3
[M-H]- 312.08415 174.9
[M+NH4]+ 331.12525 183.6
[M+K]+ 352.05459 173.1
[M+H-H2O]+ 296.08869 159.1
[M+HCOO]- 358.08963 188.8
[M+CH3COO]- 372.10528 205.2
[M+Na-2H]- 334.06610 168.3
[M]+ 313.09088 167.8
[M]- 313.09198 167.8
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.