CID 457032

3pyrrco2h diph deriv.

Structural Information

Molecular Formula
C18H13BrFNO2
SMILES
CC1=C(C(=CN1C2=CC=C(C=C2)Br)C3=CC=C(C=C3)F)C(=O)O
InChI
InChI=1S/C18H13BrFNO2/c1-11-17(18(22)23)16(12-2-6-14(20)7-3-12)10-21(11)15-8-4-13(19)5-9-15/h2-10H,1H3,(H,22,23)
InChIKey
VKEFJNOGSWOURX-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.01138 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.01866 179.7
[M+Na]+ 396.00060 192.1
[M-H]- 372.00410 189.1
[M+NH4]+ 391.04520 195.7
[M+K]+ 411.97454 179.0
[M+H-H2O]+ 356.00864 177.3
[M+HCOO]- 418.00958 198.1
[M+CH3COO]- 432.02523 210.9
[M+Na-2H]- 393.98605 180.3
[M]+ 373.01083 198.1
[M]- 373.01193 198.1
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.