CID 77512

3908-48-3

Structural Information

Molecular Formula

C₆H₄Cl₂N₂O₂

SMILES

C1(=C(C(=O)C(=C(C1=O)Cl)N)Cl)N

InChI

InChI=1S/C6H4Cl2N2O2/c7-1-3(9)6(12)2(8)4(10)5(1)11/h9-10H2

InChIKey

QLHPOTDBWHTTBM-UHFFFAOYSA-N

Compound name

2,5-diamino-3,6-dichlorocyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 63
Patents: 205.96498 Da
Monoisotopic Mass: 0.8
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]+	206.97226	137.8
[M+Na]+	228.95420	149.8
[M-H]-	204.95770	141.2
[M+NH4]+	223.99880	157.9
[M+K]+	244.92814	144.6
[M+H-H2O]+	188.96224	134.9
[M+HCOO]-	250.96318	153.7
[M+CH3COO]-	264.97883	188.1
[M+Na-2H]-	226.93965	140.0
[M]+	205.96443	138.0
[M]-	205.96553	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe