CID 13292914

(4-chlorophenyl)methyl chloroformate

Structural Information

Molecular Formula

C₈H₆Cl₂O₂

SMILES

C1=CC(=CC=C1COC(=O)Cl)Cl

InChI

InChI=1S/C8H6Cl2O2/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2

InChIKey

IJWMYYIUFNJDKN-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)methyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 203.97449 Da
Monoisotopic Mass: 3.7
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]+	204.981766	135.2
[M+Na]+	226.963708	145.2
[M-H]-	202.967214	138.6
[M+NH4]+	222.008313	155.7
[M+K]+	242.937648	141.0
[M+H-H2O]+	186.971750	131.6
[M+HCOO]-	248.972691	150.2
[M+CH3COO]-	262.988341	181.4
[M+Na-2H]-	224.949156	141.0
[M]+	203.97394142	139.6
[M]-	203.97503858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe