CID 3070563

Brn 4473958

Structural Information

Molecular Formula
C13H14O3S
SMILES
CC1=CC2=C(C=C1)SC(CC2=O)CC(=O)OC
InChI
InChI=1S/C13H14O3S/c1-8-3-4-12-10(5-8)11(14)6-9(17-12)7-13(15)16-2/h3-5,9H,6-7H2,1-2H3
InChIKey
FCJUUBGDCQAWJG-UHFFFAOYSA-N
Compound name
methyl 2-(6-methyl-4-oxo-2,3-dihydrothiochromen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.06636 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.07364 153.6
[M+Na]+ 273.05558 165.8
[M+NH4]+ 268.10018 162.4
[M+K]+ 289.02952 157.4
[M-H]- 249.05908 155.8
[M+Na-2H]- 271.04103 158.0
[M]+ 250.06581 156.4
[M]- 250.06691 156.4
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.