CID 5460102

Cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

C1=CC=C2C(=C1)C3=C(S2)C=C[C@@H]([C@@H]3O)O

InChI

InChI=1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1

InChIKey

OOOXLVUNFHBSNL-UFBFGSQYSA-N

Compound name

(1R,2S)-1,2-dihydrodibenzothiophene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 218.04015 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.047426	142.0
[M+Na]+	241.029368	153.2
[M-H]-	217.032874	146.1
[M+NH4]+	236.073973	164.5
[M+K]+	257.003308	148.0
[M+H-H2O]+	201.037410	138.0
[M+HCOO]-	263.038351	158.6
[M+CH3COO]-	277.054001	155.7
[M+Na-2H]-	239.014816	146.9
[M]+	218.03960142	144.6
[M]-	218.04069858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe