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

4
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 144.7
[M+Na]+ 245.03397 153.9
[M-H]- 221.03747 149.2
[M+NH4]+ 240.07857 162.9
[M+K]+ 261.00791 148.2
[M+H-H2O]+ 205.04201 139.6
[M+HCOO]- 267.04295 161.3
[M+CH3COO]- 281.05860 182.5
[M+Na-2H]- 243.01942 149.4
[M]+ 222.04420 144.2
[M]- 222.04530 144.2
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.