CID 10777647

82484-59-1

Structural Information

Molecular Formula

C₁₁H₁₂Cl₂N₂O

SMILES

C1=CC(=CC=C1N=C=O)N(CCCl)CCCl

InChI

InChI=1S/C11H12Cl2N2O/c12-5-7-15(8-6-13)11-3-1-10(2-4-11)14-9-16/h1-4H,5-8H2

InChIKey

GVCBEJVXMXSRQX-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-4-isocyanatoaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 258.03265 Da
Monoisotopic Mass: 4.0
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]+	259.039926	156.1
[M+Na]+	281.021868	164.2
[M-H]-	257.025374	161.4
[M+NH4]+	276.066473	175.0
[M+K]+	296.995808	159.7
[M+H-H2O]+	241.029910	150.5
[M+HCOO]-	303.030851	174.9
[M+CH3COO]-	317.046501	202.1
[M+Na-2H]-	279.007316	161.3
[M]+	258.03210142	161.8
[M]-	258.03319858	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe