CID 203993

N,n'-ethylenebis(2-(bis(2-chloroethyl)amino)propionamide) dihydrochloride

Structural Information

Molecular Formula
C16H30Cl4N4O2
SMILES
CC(C(=O)NCCNC(=O)C(C)N(CCCl)CCCl)N(CCCl)CCCl
InChI
InChI=1S/C16H30Cl4N4O2/c1-13(23(9-3-17)10-4-18)15(25)21-7-8-22-16(26)14(2)24(11-5-19)12-6-20/h13-14H,3-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKey
LJXMKAZUAAEDCN-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)amino]-N-[2-[2-[bis(2-chloroethyl)amino]propanoylamino]ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.11227 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11955 208.3
[M+Na]+ 473.10149 209.3
[M-H]- 449.10499 207.1
[M+NH4]+ 468.14609 218.6
[M+K]+ 489.07543 205.5
[M+H-H2O]+ 433.10953 204.3
[M+HCOO]- 495.11047 211.3
[M+CH3COO]- 509.12612 242.6
[M+Na-2H]- 471.08694 201.8
[M]+ 450.11172 214.0
[M]- 450.11282 214.0
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.