CID 121022

Resorcy

Structural Information

Molecular Formula

C₈H₄N₂O₂

SMILES

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

InChI

InChI=1S/C8H4N2O2/c9-5-11-7-2-1-3-8(4-7)12-6-10/h1-4H

InChIKey

QQZZMAPJAKOSNG-UHFFFAOYSA-N

Compound name

(3-cyanatophenyl) cyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1933
Patents: 160.02728 Da
Monoisotopic Mass: 2.3
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]+	161.03456	143.8
[M+Na]+	183.01650	154.3
[M-H]-	159.02000	147.5
[M+NH4]+	178.06110	157.4
[M+K]+	198.99044	151.6
[M+H-H2O]+	143.02454	128.9
[M+HCOO]-	205.02548	157.7
[M+CH3COO]-	219.04113	210.8
[M+Na-2H]-	181.00195	148.0
[M]+	160.02673	137.4
[M]-	160.02783	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe