CID 443964

(1r,2r)-3-chlorocyclohexa-3,5-diene-1,2-diol

Structural Information

Molecular Formula
C6H7ClO2
SMILES
C1=C[C@H]([C@H](C(=C1)Cl)O)O
InChI
InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1
InChIKey
CEKJBAXHIQWXBY-RITPCOANSA-N
Compound name
(1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

25
Patents

146.01346 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.02074 123.9
[M+Na]+ 169.00268 133.4
[M-H]- 145.00618 125.4
[M+NH4]+ 164.04728 145.3
[M+K]+ 184.97662 129.7
[M+H-H2O]+ 129.01072 120.7
[M+HCOO]- 191.01166 141.0
[M+CH3COO]- 205.02731 167.5
[M+Na-2H]- 166.98813 130.1
[M]+ 146.01291 123.2
[M]- 146.01401 123.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.