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]+ 251.073636 152.3
[M+Na]+ 273.055578 160.2
[M-H]- 249.059084 156.8
[M+NH4]+ 268.100183 171.4
[M+K]+ 289.029518 157.1
[M+H-H2O]+ 233.063620 146.5
[M+HCOO]- 295.064561 167.3
[M+CH3COO]- 309.080211 193.3
[M+Na-2H]- 271.041026 154.0
[M]+ 250.06581142 155.3
[M]- 250.06690858 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.