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]+ 147.020736 123.9
[M+Na]+ 169.002678 133.4
[M-H]- 145.006184 125.4
[M+NH4]+ 164.047283 145.3
[M+K]+ 184.976618 129.7
[M+H-H2O]+ 129.010720 120.7
[M+HCOO]- 191.011661 141.0
[M+CH3COO]- 205.027311 167.5
[M+Na-2H]- 166.988126 130.1
[M]+ 146.01291142 123.2
[M]- 146.01400858 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

literature stripe

Patent stripe

patents stripe