CID 44152787

1,1'-(1,2-ethanediyl)bis(4-(3-bromo-1-oxopropyl)-1-methylpiperazinium) dichloride

Structural Information

Molecular Formula
C18H32Br2N4O2
SMILES
C1CN(CCN1CCN2CCN(CC2)CC(=O)CCBr)CC(=O)CCBr
InChI
InChI=1S/C18H32Br2N4O2/c19-3-1-17(25)15-23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)16-18(26)2-4-20/h1-16H2
InChIKey
KLBVHMPCSWFQSS-UHFFFAOYSA-N
Compound name
4-bromo-1-[4-[2-[4-(4-bromo-2-oxobutyl)piperazin-1-yl]ethyl]piperazin-1-yl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.0892 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.096476 184.4
[M+Na]+ 517.078418 188.0
[M-H]- 493.081924 186.8
[M+NH4]+ 512.123023 192.5
[M+K]+ 533.052358 172.4
[M+H-H2O]+ 477.086460 189.7
[M+HCOO]- 539.087401 188.4
[M+CH3COO]- 553.103051 231.4
[M+Na-2H]- 515.063866 184.0
[M]+ 494.08865142 214.6
[M]- 494.08974858 214.6
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.