CID 3070563

86628-22-0

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 152.3
[M+Na]+ 273.05558 160.2
[M-H]- 249.05908 156.8
[M+NH4]+ 268.10018 171.4
[M+K]+ 289.02952 157.1
[M+H-H2O]+ 233.06362 146.5
[M+HCOO]- 295.06456 167.3
[M+CH3COO]- 309.08021 193.3
[M+Na-2H]- 271.04103 154.0
[M]+ 250.06581 155.3
[M]- 250.06691 155.3
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.