CID 456970

138222-83-0

Structural Information

Molecular Formula
C18H24ClN3
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)CN3CCN(CC3)C
InChI
InChI=1S/C18H24ClN3/c1-14-12-16(13-21-10-8-20(3)9-11-21)15(2)22(14)18-6-4-17(19)5-7-18/h4-7,12H,8-11,13H2,1-3H3
InChIKey
CXDUPMBJVBJNHZ-UHFFFAOYSA-N
Compound name
1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.16586 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17314 178.9
[M+Na]+ 340.15508 187.3
[M-H]- 316.15858 184.1
[M+NH4]+ 335.19968 192.2
[M+K]+ 356.12902 180.3
[M+H-H2O]+ 300.16312 168.5
[M+HCOO]- 362.16406 190.8
[M+CH3COO]- 376.17971 188.8
[M+Na-2H]- 338.14053 176.8
[M]+ 317.16531 178.6
[M]- 317.16641 178.6
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.