CID 457024

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

Structural Information

Molecular Formula
C18H13BrClNO2
SMILES
CC1=C(C(=CN1C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C18H13BrClNO2/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
IFBCIELOPXJJJC-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4-(4-chlorophenyl)-2-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.9818 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.98908 181.1
[M+Na]+ 411.97102 194.5
[M-H]- 387.97452 191.6
[M+NH4]+ 407.01562 197.5
[M+K]+ 427.94496 180.2
[M+H-H2O]+ 371.97906 180.1
[M+HCOO]- 433.98000 196.1
[M+CH3COO]- 447.99565 194.4
[M+Na-2H]- 409.95647 182.1
[M]+ 388.98125 202.6
[M]- 388.98235 202.6
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.