CID 154699557

Ns00117317

Structural Information

Molecular Formula

C₇H₃Cl₂NO

SMILES

C1=C(C(=C(C2C1O2)Cl)C#N)Cl

InChI

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

InChIKey

DJGJOWHCUWYCBV-UHFFFAOYSA-N

Compound name

2,4-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 186.95917 Da
Monoisotopic Mass: 1.1
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	125.9
[M+Na]+	209.948388	145.5
[M-H]-	185.951894	133.1
[M+NH4]+	204.992993	142.8
[M+K]+	225.922328	137.4
[M+H-H2O]+	169.956430	118.7
[M+HCOO]-	231.957371	138.9
[M+CH3COO]-	245.973021	140.9
[M+Na-2H]-	207.933836	135.4
[M]+	186.95862142	129.6
[M]-	186.95971858	129.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.