CID 121167

1,4-bis((bis(2-chloroethyl)amino)acetyl)piperazine dihydrochloride

Structural Information

Molecular Formula
C16H28Cl4N4O2
SMILES
C1CN(CCN1C(=O)CN(CCCl)CCCl)C(=O)CN(CCCl)CCCl
InChI
InChI=1S/C16H28Cl4N4O2/c17-1-5-21(6-2-18)13-15(25)23-9-11-24(12-10-23)16(26)14-22(7-3-19)8-4-20/h1-14H2
InChIKey
SYXATTSOWPFVMV-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)amino]-1-[4-[2-[bis(2-chloroethyl)amino]acetyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.09665 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10393 199.1
[M+Na]+ 471.08587 200.8
[M-H]- 447.08937 197.4
[M+NH4]+ 466.13047 207.3
[M+K]+ 487.05981 196.8
[M+H-H2O]+ 431.09391 191.9
[M+HCOO]- 493.09485 196.3
[M+CH3COO]- 507.11050 234.7
[M+Na-2H]- 469.07132 194.2
[M]+ 448.09610 202.0
[M]- 448.09720 202.0
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.