CID 5048475

2,4-dichlorophenethyl isocyanate

Structural Information

Molecular Formula

C₉H₇Cl₂NO

SMILES

C1=CC(=C(C=C1Cl)Cl)CCN=C=O

InChI

InChI=1S/C9H7Cl2NO/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2

InChIKey

GDBPHFFZTSTTKK-UHFFFAOYSA-N

Compound name

2,4-dichloro-1-(2-isocyanatoethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 214.99046 Da
Monoisotopic Mass: 4.2
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]+	215.997736	141.3
[M+Na]+	237.979678	151.9
[M-H]-	213.983184	145.9
[M+NH4]+	233.024283	162.0
[M+K]+	253.953618	146.6
[M+H-H2O]+	197.987720	137.0
[M+HCOO]-	259.988661	159.2
[M+CH3COO]-	274.004311	189.1
[M+Na-2H]-	235.965126	147.5
[M]+	214.98991142	146.0
[M]-	214.99100858	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe