CID 15917602

4-cyanophenyl chloroformate

Structural Information

Molecular Formula

C₈H₄ClNO₂

SMILES

C1=CC(=CC=C1C#N)OC(=O)Cl

InChI

InChI=1S/C8H4ClNO2/c9-8(11)12-7-3-1-6(5-10)2-4-7/h1-4H

InChIKey

UMOIFGNHLTVCEK-UHFFFAOYSA-N

Compound name

(4-cyanophenyl) carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 180.99306 Da
Monoisotopic Mass: 2.2
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]+	182.000336	134.6
[M+Na]+	203.982278	146.4
[M-H]-	179.985784	138.3
[M+NH4]+	199.026883	153.6
[M+K]+	219.956218	142.4
[M+H-H2O]+	163.990320	123.7
[M+HCOO]-	225.991261	151.5
[M+CH3COO]-	240.006911	190.4
[M+Na-2H]-	201.967726	140.6
[M]+	180.99251142	132.7
[M]-	180.99360858	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe