CID 42629

Phenyl bis(2-chloroethyl)aminomethylcarbamate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.05887 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.066146 164.2
[M+Na]+ 313.048088 170.0
[M-H]- 289.051594 167.8
[M+NH4]+ 308.092693 180.9
[M+K]+ 329.022028 166.0
[M+H-H2O]+ 273.056130 158.4
[M+HCOO]- 335.057071 180.4
[M+CH3COO]- 349.072721 204.4
[M+Na-2H]- 311.033536 168.1
[M]+ 290.05832142 169.6
[M]- 290.05941858 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.