CID 3021799

Ethanone, 1-(4-(2-(4-chlorophenyl)-5-(4-cyclohexylphenyl)-1h-pyrrol-1-yl)phenyl)-

Structural Information

Molecular Formula
C30H28ClNO
SMILES
CC(=O)C1=CC=C(C=C1)N2C(=CC=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)C5CCCCC5
InChI
InChI=1S/C30H28ClNO/c1-21(33)22-13-17-28(18-14-22)32-29(19-20-30(32)26-11-15-27(31)16-12-26)25-9-7-24(8-10-25)23-5-3-2-4-6-23/h7-20,23H,2-6H2,1H3
InChIKey
VKBHAEUCNOLMCO-UHFFFAOYSA-N
Compound name
1-[4-[2-(4-chlorophenyl)-5-(4-cyclohexylphenyl)pyrrol-1-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.18594 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.19322 215.4
[M+Na]+ 476.17516 220.6
[M-H]- 452.17866 228.2
[M+NH4]+ 471.21976 223.9
[M+K]+ 492.14910 211.2
[M+H-H2O]+ 436.18320 203.0
[M+HCOO]- 498.18414 227.4
[M+CH3COO]- 512.19979 222.8
[M+Na-2H]- 474.16061 209.9
[M]+ 453.18539 213.1
[M]- 453.18649 213.1
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.