CID 4148962

Phenyl isocyanatoformate

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC(=O)N=C=O

InChI

InChI=1S/C8H5NO3/c10-6-9-8(11)12-7-4-2-1-3-5-7/h1-5H

InChIKey

FSZKLYCUEQGCKW-UHFFFAOYSA-N

Compound name

phenyl N-(oxomethylidene)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 187
Patents: 163.02695 Da
Monoisotopic Mass: 2.9
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]+	164.03423	129.1
[M+Na]+	186.01617	137.2
[M-H]-	162.01967	134.5
[M+NH4]+	181.06077	150.0
[M+K]+	201.99011	136.7
[M+H-H2O]+	146.02421	122.9
[M+HCOO]-	208.02515	156.9
[M+CH3COO]-	222.04080	178.0
[M+Na-2H]-	184.00162	137.5
[M]+	163.02640	131.2
[M]-	163.02750	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe