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	158.7
[M+Na]+	299.03246	170.0
[M+NH4]+	294.07706	166.5
[M+K]+	315.00640	162.9
[M-H]-	275.03596	161.1
[M+Na-2H]-	297.01791	165.1
[M]+	276.04269	161.3
[M]-	276.04379	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe