CID 167721352

1,1-dioxo-3,6-dihydro-2h-1lambda6-thiopyran-4-carbonitrile

Structural Information

Molecular Formula
C6H7NO2S
SMILES
C1CS(=O)(=O)CC=C1C#N
InChI
InChI=1S/C6H7NO2S/c7-5-6-1-3-10(8,9)4-2-6/h1H,2-4H2
InChIKey
UCJGMRKITCSNQR-UHFFFAOYSA-N
Compound name
1,1-dioxo-3,6-dihydro-2H-thiopyran-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.01974 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.027016 132.3
[M+Na]+ 180.008958 143.8
[M-H]- 156.012464 137.1
[M+NH4]+ 175.053563 153.8
[M+K]+ 195.982898 140.9
[M+H-H2O]+ 140.017000 121.9
[M+HCOO]- 202.017941 147.5
[M+CH3COO]- 216.033591 184.4
[M+Na-2H]- 177.994406 137.3
[M]+ 157.01919142 128.0
[M]- 157.02028858 128.0
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.