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

literature stripe

Patent stripe

patents stripe