CID 3011385

Schembl2961806

Structural Information

Molecular Formula
C29H29Cl2N3O
SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=CC=C5OC
InChI
InChI=1S/C29H29Cl2N3O/c1-21-23(20-32-15-17-33(18-16-32)27-5-3-4-6-29(27)35-2)19-28(22-7-9-24(30)10-8-22)34(21)26-13-11-25(31)12-14-26/h3-14,19H,15-18,20H2,1-2H3
InChIKey
KOBBZTAETAIYJE-UHFFFAOYSA-N
Compound name
1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(2-methoxyphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

505.16876 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.17604 226.6
[M+Na]+ 528.15798 234.1
[M-H]- 504.16148 236.3
[M+NH4]+ 523.20258 231.5
[M+K]+ 544.13192 224.0
[M+H-H2O]+ 488.16602 212.0
[M+HCOO]- 550.16696 231.7
[M+CH3COO]- 564.18261 232.6
[M+Na-2H]- 526.14343 220.4
[M]+ 505.16821 228.2
[M]- 505.16931 228.2
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.