CID 5459789

(1s,2r)-3-phenylcyclohexa-3,5-diene-1,2-diol

Structural Information

Molecular Formula
C12H12O2
SMILES
C1=CC=C(C=C1)C2=CC=C[C@@H]([C@@H]2O)O
InChI
InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1
InChIKey
UMAHGMFKBJHGME-NWDGAFQWSA-N
Compound name
(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

30
Patents

188.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 138.9
[M+Na]+ 211.07294 146.4
[M-H]- 187.07644 143.3
[M+NH4]+ 206.11754 157.3
[M+K]+ 227.04688 142.5
[M+H-H2O]+ 171.08098 132.8
[M+HCOO]- 233.08192 160.1
[M+CH3COO]- 247.09757 177.5
[M+Na-2H]- 209.05839 144.8
[M]+ 188.08317 135.9
[M]- 188.08427 135.9
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