CID 3022756

Piperazine, 1-benzyl-4-(2-(bis(2-chloroethyl)amino)ethyl)-, trihydrochloride

Structural Information

Molecular Formula
C17H27Cl2N3
SMILES
C1CN(CCN1CCN(CCCl)CCCl)CC2=CC=CC=C2
InChI
InChI=1S/C17H27Cl2N3/c18-6-8-20(9-7-19)10-11-21-12-14-22(15-13-21)16-17-4-2-1-3-5-17/h1-5H,6-16H2
InChIKey
NRQOHOJOJBYTJT-UHFFFAOYSA-N
Compound name
2-(4-benzylpiperazin-1-yl)-N,N-bis(2-chloroethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1582 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16548 182.2
[M+Na]+ 366.14742 185.5
[M-H]- 342.15092 184.2
[M+NH4]+ 361.19202 193.9
[M+K]+ 382.12136 179.4
[M+H-H2O]+ 326.15546 172.2
[M+HCOO]- 388.15640 190.1
[M+CH3COO]- 402.17205 214.4
[M+Na-2H]- 364.13287 183.2
[M]+ 343.15765 183.0
[M]- 343.15875 183.0
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.