CID 345568

Methyl 1-oxo-1h-isothiochromene-3-carboxylate

Structural Information

Molecular Formula
C11H8O3S
SMILES
COC(=O)C1=CC2=CC=CC=C2C(=O)S1
InChI
InChI=1S/C11H8O3S/c1-14-10(12)9-6-7-4-2-3-5-8(7)11(13)15-9/h2-6H,1H3
InChIKey
LXCBRCMMHXRQIR-UHFFFAOYSA-N
Compound name
methyl 1-oxoisothiochromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

220.01941 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02669 141.8
[M+Na]+ 243.00863 151.9
[M-H]- 219.01213 147.2
[M+NH4]+ 238.05323 162.1
[M+K]+ 258.98257 148.8
[M+H-H2O]+ 203.01667 136.1
[M+HCOO]- 265.01761 160.5
[M+CH3COO]- 279.03326 185.5
[M+Na-2H]- 240.99408 146.9
[M]+ 220.01886 146.5
[M]- 220.01996 146.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.