CID 462624

2-[[6-(hydroxymethyl)dithiin-3-yl]methoxy]phenol

Structural Information

Molecular Formula
C12H12O3S2
SMILES
C1=CC=C(C(=C1)O)OCC2=CC=C(SS2)CO
InChI
InChI=1S/C12H12O3S2/c13-7-9-5-6-10(17-16-9)8-15-12-4-2-1-3-11(12)14/h1-6,13-14H,7-8H2
InChIKey
WMKLJYUHXOQZPO-UHFFFAOYSA-N
Compound name
2-[[6-(hydroxymethyl)dithiin-3-yl]methoxy]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

268.0228 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.03008 153.4
[M+Na]+ 291.01202 160.7
[M-H]- 267.01552 157.1
[M+NH4]+ 286.05662 169.1
[M+K]+ 306.98596 154.8
[M+H-H2O]+ 251.02006 147.2
[M+HCOO]- 313.02100 164.1
[M+CH3COO]- 327.03665 188.2
[M+Na-2H]- 288.99747 154.9
[M]+ 268.02225 154.8
[M]- 268.02335 154.8
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.