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 139.2
[M+Na]+ 231.04502 149.3
[M-H]- 207.04852 144.4
[M+NH4]+ 226.08962 162.3
[M+K]+ 247.01896 146.0
[M+H-H2O]+ 191.05306 134.6
[M+HCOO]- 253.05400 155.7
[M+CH3COO]- 267.06965 184.7
[M+Na-2H]- 229.03047 144.3
[M]+ 208.05525 141.2
[M]- 208.05635 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.