CID 71755620

1,4-oxathiane-2-carbonitrile

Structural Information

Molecular Formula
C5H7NOS
SMILES
C1CSCC(O1)C#N
InChI
InChI=1S/C5H7NOS/c6-3-5-4-8-2-1-7-5/h5H,1-2,4H2
InChIKey
DLLLXDKYBSOEPT-UHFFFAOYSA-N
Compound name
1,4-oxathiane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

129.02484 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.03212 123.0
[M+Na]+ 152.01406 132.1
[M-H]- 128.01756 127.4
[M+NH4]+ 147.05866 142.4
[M+K]+ 167.98800 131.6
[M+H-H2O]+ 112.02210 111.7
[M+HCOO]- 174.02304 136.1
[M+CH3COO]- 188.03869 181.1
[M+Na-2H]- 149.99951 128.2
[M]+ 129.02429 117.0
[M]- 129.02539 117.0
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.