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

literature stripe

Patent stripe

patents stripe