CID 6481176

5-hydroxy-1-[[6-(hydroxymethyl)dithiin-3-yl]methyl]pyridin-2-one

Structural Information

Molecular Formula
C11H11NO3S2
SMILES
C1=CC(=O)N(C=C1O)CC2=CC=C(SS2)CO
InChI
InChI=1S/C11H11NO3S2/c13-7-10-3-2-9(16-17-10)6-12-5-8(14)1-4-11(12)15/h1-5,13-14H,6-7H2
InChIKey
CCWHYQBZVSOSKL-UHFFFAOYSA-N
Compound name
5-hydroxy-1-[[6-(hydroxymethyl)dithiin-3-yl]methyl]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.01804 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.02532 152.9
[M+Na]+ 292.00726 161.7
[M-H]- 268.01076 155.7
[M+NH4]+ 287.05186 167.5
[M+K]+ 307.98120 155.2
[M+H-H2O]+ 252.01530 146.4
[M+HCOO]- 314.01624 162.8
[M+CH3COO]- 328.03189 188.4
[M+Na-2H]- 289.99271 154.0
[M]+ 269.01749 154.1
[M]- 269.01859 154.1
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.