CID 219385

3,6-bis(2-chloroethyl)piperazine-2,5-dione

Structural Information

Molecular Formula
C8H12Cl2N2O2
SMILES
C(CCl)C1C(=O)NC(C(=O)N1)CCCl
InChI
InChI=1S/C8H12Cl2N2O2/c9-3-1-5-7(13)12-6(2-4-10)8(14)11-5/h5-6H,1-4H2,(H,11,14)(H,12,13)
InChIKey
USWJWDYDLDQLDK-UHFFFAOYSA-N
Compound name
3,6-bis(2-chloroethyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

238.02759 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.03487 148.6
[M+Na]+ 261.01681 156.7
[M-H]- 237.02031 145.6
[M+NH4]+ 256.06141 163.7
[M+K]+ 276.99075 150.4
[M+H-H2O]+ 221.02485 143.5
[M+HCOO]- 283.02579 154.6
[M+CH3COO]- 297.04144 184.1
[M+Na-2H]- 259.00226 150.0
[M]+ 238.02704 146.3
[M]- 238.02814 146.3
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

patents stripe