CID 462664

6-(hydroxymethyl)dithiine-3-carbonitrile

Structural Information

Molecular Formula
C6H5NOS2
SMILES
C1=C(SSC(=C1)C#N)CO
InChI
InChI=1S/C6H5NOS2/c7-3-5-1-2-6(4-8)10-9-5/h1-2,8H,4H2
InChIKey
LFISMBUBNCXBFA-UHFFFAOYSA-N
Compound name
6-(hydroxymethyl)dithiine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

170.98126 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.98854 137.1
[M+Na]+ 193.97048 147.9
[M-H]- 169.97398 140.6
[M+NH4]+ 189.01508 156.0
[M+K]+ 209.94442 144.3
[M+H-H2O]+ 153.97852 126.3
[M+HCOO]- 215.97946 146.3
[M+CH3COO]- 229.99511 186.2
[M+Na-2H]- 191.95593 139.1
[M]+ 170.98071 132.9
[M]- 170.98181 132.9
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.