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]+ 209.063076 139.2
[M+Na]+ 231.045018 149.3
[M-H]- 207.048524 144.4
[M+NH4]+ 226.089623 162.3
[M+K]+ 247.018958 146.0
[M+H-H2O]+ 191.053060 134.6
[M+HCOO]- 253.054001 155.7
[M+CH3COO]- 267.069651 184.7
[M+Na-2H]- 229.030466 144.3
[M]+ 208.05525142 141.2
[M]- 208.05634858 141.2
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.