CID 213183

25649-06-3

Structural Information

Molecular Formula
C17H30Cl4N2O4
SMILES
CC(C)C(C(C)COC(=O)N(CCCl)CCCl)OC(=O)N(CCCl)CCCl
InChI
InChI=1S/C17H30Cl4N2O4/c1-13(2)15(27-17(25)23(10-6-20)11-7-21)14(3)12-26-16(24)22(8-4-18)9-5-19/h13-15H,4-12H2,1-3H3
InChIKey
QPXMYSSLKJTDLW-UHFFFAOYSA-N
Compound name
[3-[bis(2-chloroethyl)carbamoyloxy]-2,4-dimethylpentyl] N,N-bis(2-chloroethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.09598 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.10326 202.7
[M+Na]+ 489.08520 205.1
[M-H]- 465.08870 202.1
[M+NH4]+ 484.12980 213.4
[M+K]+ 505.05914 202.3
[M+H-H2O]+ 449.09324 199.7
[M+HCOO]- 511.09418 203.6
[M+CH3COO]- 525.10983 239.2
[M+Na-2H]- 487.07065 195.3
[M]+ 466.09543 212.4
[M]- 466.09653 212.4
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.