CID 154699674

Ns00117419

Structural Information

Molecular Formula

C₇H₃Cl₂NO

SMILES

C1=C(C(C2(C(=C1)O2)Cl)C#N)Cl

InChI

InChI=1S/C7H3Cl2NO/c8-5-1-2-6-7(9,11-6)4(5)3-10/h1-2,4H

InChIKey

IFPXJNRREXKNOF-UHFFFAOYSA-N

Compound name

1,3-dichloro-7-oxabicyclo[4.1.0]hepta-3,5-diene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 186.95917 Da
Monoisotopic Mass: 1.5
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]+	187.966446	126.3
[M+Na]+	209.948388	146.0
[M-H]-	185.951894	133.7
[M+NH4]+	204.992993	144.7
[M+K]+	225.922328	138.1
[M+H-H2O]+	169.956430	119.8
[M+HCOO]-	231.957371	139.1
[M+CH3COO]-	245.973021	141.4
[M+Na-2H]-	207.933836	137.3
[M]+	186.95862142	130.0
[M]-	186.95971858	130.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.