CID 5227097

N,n'-hexamethylenebis(2-chloroethyl carbamate)

Structural Information

Molecular Formula
C12H22Cl2N2O4
SMILES
C(CCCNC(=O)OCCCl)CCNC(=O)OCCCl
InChI
InChI=1S/C12H22Cl2N2O4/c13-5-9-19-11(17)15-7-3-1-2-4-8-16-12(18)20-10-6-14/h1-10H2,(H,15,17)(H,16,18)
InChIKey
YKGQXJWJKUBGNN-UHFFFAOYSA-N
Compound name
2-chloroethyl N-[6-(2-chloroethoxycarbonylamino)hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

328.09567 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.102946 174.1
[M+Na]+ 351.084888 178.5
[M-H]- 327.088394 172.9
[M+NH4]+ 346.129493 188.9
[M+K]+ 367.058828 174.6
[M+H-H2O]+ 311.092930 169.3
[M+HCOO]- 373.093871 188.1
[M+CH3COO]- 387.109521 208.3
[M+Na-2H]- 349.070336 175.1
[M]+ 328.09512142 181.6
[M]- 328.09621858 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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