CID 462652

N-[[6-(hydroxymethyl)dithiin-3-yl]methyl]acetamide

Structural Information

Molecular Formula
C8H11NO2S2
SMILES
CC(=O)NCC1=CC=C(SS1)CO
InChI
InChI=1S/C8H11NO2S2/c1-6(11)9-4-7-2-3-8(5-10)13-12-7/h2-3,10H,4-5H2,1H3,(H,9,11)
InChIKey
NYVXDLPBFWHOGS-UHFFFAOYSA-N
Compound name
N-[[6-(hydroxymethyl)dithiin-3-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

217.02312 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.03040 142.6
[M+Na]+ 240.01234 148.7
[M-H]- 216.01584 144.2
[M+NH4]+ 235.05694 160.5
[M+K]+ 255.98628 144.3
[M+H-H2O]+ 200.02038 136.7
[M+HCOO]- 262.02132 153.7
[M+CH3COO]- 276.03697 184.1
[M+Na-2H]- 237.99779 143.3
[M]+ 217.02257 142.7
[M]- 217.02367 142.7
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.