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]+ 329.10295 172.6
[M+Na]+ 351.08489 179.3
[M+NH4]+ 346.12949 177.2
[M+K]+ 367.05883 173.8
[M-H]- 327.08839 170.2
[M+Na-2H]- 349.07034 173.0
[M]+ 328.09512 172.8
[M]- 328.09622 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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