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

2
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 146.6
[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

patents stripe