CID 462625

[6-(phenoxymethyl)dithiin-3-yl]methanol

Structural Information

Molecular Formula
C12H12O2S2
SMILES
C1=CC=C(C=C1)OCC2=CC=C(SS2)CO
InChI
InChI=1S/C12H12O2S2/c13-8-11-6-7-12(16-15-11)9-14-10-4-2-1-3-5-10/h1-7,13H,8-9H2
InChIKey
QDPSFUSEHYJTMT-UHFFFAOYSA-N
Compound name
[6-(phenoxymethyl)dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

252.02788 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.03516 150.3
[M+Na]+ 275.01710 157.6
[M-H]- 251.02060 155.2
[M+NH4]+ 270.06170 167.3
[M+K]+ 290.99104 152.1
[M+H-H2O]+ 235.02514 143.9
[M+HCOO]- 297.02608 162.4
[M+CH3COO]- 311.04173 161.8
[M+Na-2H]- 273.00255 152.5
[M]+ 252.02733 151.7
[M]- 252.02843 151.7
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