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]+ 158.02702 132.3
[M+Na]+ 180.00896 143.8
[M-H]- 156.01246 137.1
[M+NH4]+ 175.05356 153.8
[M+K]+ 195.98290 140.9
[M+H-H2O]+ 140.01700 121.9
[M+HCOO]- 202.01794 147.5
[M+CH3COO]- 216.03359 184.4
[M+Na-2H]- 177.99441 137.3
[M]+ 157.01919 128.0
[M]- 157.02029 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.