CID 3070561

86628-20-8

Structural Information

Molecular Formula
C12H12O3S
SMILES
COC(=O)CC1CC(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C12H12O3S/c1-15-12(14)7-8-6-10(13)9-4-2-3-5-11(9)16-8/h2-5,8H,6-7H2,1H3
InChIKey
XZAAMLFANSJUSO-UHFFFAOYSA-N
Compound name
methyl 2-(4-oxo-2,3-dihydrothiochromen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.05072 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.057996 148.4
[M+Na]+ 259.039938 155.9
[M-H]- 235.043444 152.7
[M+NH4]+ 254.084543 167.8
[M+K]+ 275.013878 153.0
[M+H-H2O]+ 219.047980 142.6
[M+HCOO]- 281.048921 163.8
[M+CH3COO]- 295.064571 189.2
[M+Na-2H]- 257.025386 151.2
[M]+ 236.05017142 150.7
[M]- 236.05126858 150.7
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.