CID 19883972

40100-98-9

Structural Information

Molecular Formula

C₇H₄Cl₂O₂

SMILES

CC1=C(C(=O)C(=CC1=O)Cl)Cl

InChI

InChI=1S/C7H4Cl2O2/c1-3-5(10)2-4(8)7(11)6(3)9/h2H,1H3

InChIKey

GNBZSYCVGHQSMC-UHFFFAOYSA-N

Compound name

3,5-dichloro-2-methylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 49
Patents: 189.95883 Da
Monoisotopic Mass: 2.7
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]+	190.966106	129.1
[M+Na]+	212.948048	141.7
[M-H]-	188.951554	133.3
[M+NH4]+	207.992653	151.0
[M+K]+	228.921988	137.1
[M+H-H2O]+	172.956090	126.6
[M+HCOO]-	234.957031	144.1
[M+CH3COO]-	248.972681	181.2
[M+Na-2H]-	210.933496	133.7
[M]+	189.95828142	132.8
[M]-	189.95937858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe