CID 45119133

Chebi:147300

Structural Information

Molecular Formula
C6H3ClO3
SMILES
C1=C(C(=O)C(=CC1=O)Cl)O
InChI
InChI=1S/C6H3ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9H
InChIKey
IRXYWXQHJBMURT-UHFFFAOYSA-N
Compound name
2-chloro-6-hydroxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

157.97707 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.98435 122.6
[M+Na]+ 180.96629 134.0
[M-H]- 156.96979 126.0
[M+NH4]+ 176.01089 144.4
[M+K]+ 196.94023 130.6
[M+H-H2O]+ 140.97433 119.4
[M+HCOO]- 202.97527 141.8
[M+CH3COO]- 216.99092 171.6
[M+Na-2H]- 178.95174 128.7
[M]+ 157.97652 124.2
[M]- 157.97762 124.2
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