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: 57
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]+	215.99774	140.5
[M+Na]+	237.97968	155.5
[M+NH4]+	233.02428	149.8
[M+K]+	253.95362	146.7
[M-H]-	213.98318	143.6
[M+Na-2H]-	235.96513	148.6
[M]+	214.98991	144.2
[M]-	214.99101	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe