CID 457022

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

Structural Information

Molecular Formula
C18H13Cl2NO2
SMILES
CC1=C(C(=CN1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C18H13Cl2NO2/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
OKLOCWGQCWSEEG-UHFFFAOYSA-N
Compound name
1,4-bis(4-chlorophenyl)-2-methylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.03235 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03963 176.6
[M+Na]+ 368.02157 187.8
[M-H]- 344.02507 184.1
[M+NH4]+ 363.06617 191.4
[M+K]+ 383.99551 179.9
[M+H-H2O]+ 328.02961 169.4
[M+HCOO]- 390.03055 188.7
[M+CH3COO]- 404.04620 188.1
[M+Na-2H]- 366.00702 175.8
[M]+ 345.03180 181.1
[M]- 345.03290 181.1
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.