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]+ 305.08180 168.8
[M+Na]+ 327.06374 174.2
[M-H]- 303.06724 172.2
[M+NH4]+ 322.10834 184.9
[M+K]+ 343.03768 169.9
[M+H-H2O]+ 287.07178 162.8
[M+HCOO]- 349.07272 184.7
[M+CH3COO]- 363.08837 207.3
[M+Na-2H]- 325.04919 172.1
[M]+ 304.07397 174.5
[M]- 304.07507 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.