CID 456932

1-[[1-(2,4-dichlorophenyl)-2-methyl-5-phenyl-pyrrol-3-yl]methyl]-4-methyl-piperazine

Structural Information

Molecular Formula
C23H25Cl2N3
SMILES
CC1=C(C=C(N1C2=C(C=C(C=C2)Cl)Cl)C3=CC=CC=C3)CN4CCN(CC4)C
InChI
InChI=1S/C23H25Cl2N3/c1-17-19(16-27-12-10-26(2)11-13-27)14-23(18-6-4-3-5-7-18)28(17)22-9-8-20(24)15-21(22)25/h3-9,14-15H,10-13,16H2,1-2H3
InChIKey
WHPLWXDHSFYKMX-UHFFFAOYSA-N
Compound name
1-[[1-(2,4-dichlorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.14255 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14983 202.6
[M+Na]+ 436.13177 211.1
[M-H]- 412.13527 209.7
[M+NH4]+ 431.17637 211.9
[M+K]+ 452.10571 201.6
[M+H-H2O]+ 396.13981 190.2
[M+HCOO]- 458.14075 208.6
[M+CH3COO]- 472.15640 210.4
[M+Na-2H]- 434.11722 198.2
[M]+ 413.14200 203.1
[M]- 413.14310 203.1
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.