CID 42628

58050-46-7

Structural Information

Molecular Formula
C13H18Cl2N2O2
SMILES
C1=CC=C(C=C1)COC(=O)NCN(CCCl)CCCl
InChI
InChI=1S/C13H18Cl2N2O2/c14-6-8-17(9-7-15)11-16-13(18)19-10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,18)
InChIKey
XLNKEEKJYALKLD-UHFFFAOYSA-N
Compound name
benzyl N-[bis(2-chloroethyl)aminomethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.07452 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.081796 168.8
[M+Na]+ 327.063738 174.2
[M-H]- 303.067244 172.2
[M+NH4]+ 322.108343 184.9
[M+K]+ 343.037678 169.9
[M+H-H2O]+ 287.071780 162.8
[M+HCOO]- 349.072721 184.7
[M+CH3COO]- 363.088371 207.3
[M+Na-2H]- 325.049186 172.1
[M]+ 304.07397142 174.5
[M]- 304.07506858 174.5
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.