CID 53844

Brn 2279739

Structural Information

Molecular Formula

C₁₁H₁₄Cl₂N₂O₂

SMILES

C1=CC=C(C=C1)OC(=O)NN(CCCl)CCCl

InChI

InChI=1S/C11H14Cl2N2O2/c12-6-8-15(9-7-13)14-11(16)17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16)

InChIKey

QAWDBMWQDJXZLR-UHFFFAOYSA-N

Compound name

phenyl N-[bis(2-chloroethyl)amino]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 276.04324 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.05052	159.6
[M+Na]+	299.03246	165.8
[M-H]-	275.03596	163.3
[M+NH4]+	294.07706	176.9
[M+K]+	315.00640	162.0
[M+H-H2O]+	259.04050	154.0
[M+HCOO]-	321.04144	176.1
[M+CH3COO]-	335.05709	201.4
[M+Na-2H]-	297.01791	164.0
[M]+	276.04269	164.6
[M]-	276.04379	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe