CID 70740

Phenyl cyanate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H

InChIKey

CWHFDTWZHFRTAB-UHFFFAOYSA-N

Compound name

phenyl cyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2845
Patents: 119.03712 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]+	120.04440	121.7
[M+Na]+	142.02634	132.1
[M-H]-	118.02984	125.2
[M+NH4]+	137.07094	141.9
[M+K]+	158.00028	129.9
[M+H-H2O]+	102.03438	109.9
[M+HCOO]-	164.03532	143.5
[M+CH3COO]-	178.05097	182.2
[M+Na-2H]-	140.01179	130.4
[M]+	119.03657	117.3
[M]-	119.03767	117.3

Literature stripe

literature stripe

Patent stripe

patents stripe