CID 53842

77944-94-6

Structural Information

Molecular Formula
C12H16Cl2N2O2
SMILES
C1=CC=C(C=C1)COC(=O)NN(CCCl)CCCl
InChI
InChI=1S/C12H16Cl2N2O2/c13-6-8-16(9-7-14)15-12(17)18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,17)
InChIKey
AMCBHTOBHPXRIG-UHFFFAOYSA-N
Compound name
benzyl N-[bis(2-chloroethyl)amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.05887 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06615 164.2
[M+Na]+ 313.04809 170.0
[M-H]- 289.05159 167.8
[M+NH4]+ 308.09269 180.9
[M+K]+ 329.02203 166.0
[M+H-H2O]+ 273.05613 158.4
[M+HCOO]- 335.05707 180.4
[M+CH3COO]- 349.07272 204.4
[M+Na-2H]- 311.03354 168.1
[M]+ 290.05832 169.6
[M]- 290.05942 169.6
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.