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

literature stripe

Patent stripe

patents stripe