CID 441090

(1s,2r)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol

Structural Information

Molecular Formula
C12H11ClO2
SMILES
C1=C[C@@H]([C@@H](C(=C1)C2=CC=C(C=C2)Cl)O)O
InChI
InChI=1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1
InChIKey
AUTJOUWLKSMLFP-NWDGAFQWSA-N
Compound name
(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

222.04475 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05203 145.1
[M+Na]+ 245.03397 160.6
[M+NH4]+ 240.07857 154.6
[M+K]+ 261.00791 152.9
[M-H]- 221.03747 149.4
[M+Na-2H]- 243.01942 154.0
[M]+ 222.04420 149.0
[M]- 222.04530 149.0
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