CID 12489782

13189-17-8

Structural Information

Molecular Formula
C11H12O2S
SMILES
CC1(CC(=O)C2=CC=CC=C2S1=O)C
InChI
InChI=1S/C11H12O2S/c1-11(2)7-9(12)8-5-3-4-6-10(8)14(11)13/h3-6H,7H2,1-2H3
InChIKey
WOOJHNTVFKIULA-UHFFFAOYSA-N
Compound name
2,2-dimethyl-1-oxo-3H-thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0558 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06308 142.5
[M+Na]+ 231.04502 156.0
[M+NH4]+ 226.08962 153.7
[M+K]+ 247.01896 145.1
[M-H]- 207.04852 145.5
[M+Na-2H]- 229.03047 149.7
[M]+ 208.05525 146.0
[M]- 208.05635 146.0
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.