CID 3070561

Brn 4462248

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]+ 237.05800 148.4
[M+Na]+ 259.03994 155.9
[M-H]- 235.04344 152.7
[M+NH4]+ 254.08454 167.8
[M+K]+ 275.01388 153.0
[M+H-H2O]+ 219.04798 142.6
[M+HCOO]- 281.04892 163.8
[M+CH3COO]- 295.06457 189.2
[M+Na-2H]- 257.02539 151.2
[M]+ 236.05017 150.7
[M]- 236.05127 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.