CID 42625

Ethyl bis(2-chloroethyl)aminomethylcarbamate

Structural Information

Molecular Formula
C8H16Cl2N2O2
SMILES
CCOC(=O)NCN(CCCl)CCCl
InChI
InChI=1S/C8H16Cl2N2O2/c1-2-14-8(13)11-7-12(5-3-9)6-4-10/h2-7H2,1H3,(H,11,13)
InChIKey
YGUBDZVZXJLCNN-UHFFFAOYSA-N
Compound name
ethyl N-[bis(2-chloroethyl)aminomethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.05888 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.066156 153.5
[M+Na]+ 265.048098 159.6
[M-H]- 241.051604 154.1
[M+NH4]+ 260.092703 172.4
[M+K]+ 281.022038 157.0
[M+H-H2O]+ 225.056140 149.3
[M+HCOO]- 287.057081 169.3
[M+CH3COO]- 301.072731 197.2
[M+Na-2H]- 263.033546 156.6
[M]+ 242.05833142 159.3
[M]- 242.05942858 159.3
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.