CID 853691

3-phenoxyphthalonitrile

Structural Information

Molecular Formula

C₁₄H₈N₂O

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2C#N)C#N

InChI

InChI=1S/C14H8N2O/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H

InChIKey

XTWFKMOELYYKGC-UHFFFAOYSA-N

Compound name

3-phenoxybenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 117
Patents: 220.06366 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]+	221.07094	162.8
[M+Na]+	243.05288	173.7
[M-H]-	219.05638	167.4
[M+NH4]+	238.09748	174.6
[M+K]+	259.02682	167.4
[M+H-H2O]+	203.06092	146.9
[M+HCOO]-	265.06186	175.9
[M+CH3COO]-	279.07751	170.3
[M+Na-2H]-	241.03833	165.2
[M]+	220.06311	155.0
[M]-	220.06421	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe