CID 12771

2,6-dichloro-1,4-benzoquinone

Structural Information

Molecular Formula
C6H2Cl2O2
SMILES
C1=C(C(=O)C(=CC1=O)Cl)Cl
InChI
InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
InChIKey
JCARTGJGWCGSSU-UHFFFAOYSA-N
Compound name
2,6-dichlorocyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

58
References

2326
Patents

175.94319 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.95047 125.4
[M+Na]+ 198.93241 137.5
[M-H]- 174.93591 129.4
[M+NH4]+ 193.97701 147.4
[M+K]+ 214.90635 133.0
[M+H-H2O]+ 158.94045 122.7
[M+HCOO]- 220.94139 140.7
[M+CH3COO]- 234.95704 177.1
[M+Na-2H]- 196.91786 131.1
[M]+ 175.94264 128.3
[M]- 175.94374 128.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe