CID 355353

Nsc608712

Structural Information

Molecular Formula
C8H7NOS
SMILES
CC1=CC(=O)C(=C(S1)C)C#N
InChI
InChI=1S/C8H7NOS/c1-5-3-8(10)7(4-9)6(2)11-5/h3H,1-2H3
InChIKey
PRQCKRBHDVSDBJ-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-oxothiopyran-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.02484 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 134.3
[M+Na]+ 188.01406 147.3
[M-H]- 164.01756 139.6
[M+NH4]+ 183.05866 154.4
[M+K]+ 203.98800 144.2
[M+H-H2O]+ 148.02210 123.2
[M+HCOO]- 210.02304 151.0
[M+CH3COO]- 224.03869 190.5
[M+Na-2H]- 185.99951 137.5
[M]+ 165.02429 132.7
[M]- 165.02539 132.7
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.