CID 2777419

1,4-dithiane-2-carbonitrile

Structural Information

Molecular Formula
C5H7NS2
SMILES
C1CSC(CS1)C#N
InChI
InChI=1S/C5H7NS2/c6-3-5-4-7-1-2-8-5/h5H,1-2,4H2
InChIKey
DNXUGUHLOJHQLS-UHFFFAOYSA-N
Compound name
1,4-dithiane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

145.002 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.00928 130.6
[M+Na]+ 167.99122 139.9
[M-H]- 143.99472 134.9
[M+NH4]+ 163.03582 150.8
[M+K]+ 183.96516 137.2
[M+H-H2O]+ 127.99926 119.8
[M+HCOO]- 190.00020 138.8
[M+CH3COO]- 204.01585 184.0
[M+Na-2H]- 165.97667 132.5
[M]+ 145.00145 123.9
[M]- 145.00255 123.9
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

patents stripe