CID 209652

20076-79-3

Structural Information

Molecular Formula
C16H16O4S
SMILES
CCOC(=O)C1=C(SC(=C(C1=O)CC2=CC=CC=C2)O)C
InChI
InChI=1S/C16H16O4S/c1-3-20-15(18)13-10(2)21-16(19)12(14(13)17)9-11-7-5-4-6-8-11/h4-8,19H,3,9H2,1-2H3
InChIKey
UUANKZSEHQRNGR-UHFFFAOYSA-N
Compound name
ethyl 5-benzyl-6-hydroxy-2-methyl-4-oxothiopyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

304.07693 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08421 166.7
[M+Na]+ 327.06615 175.5
[M-H]- 303.06965 172.9
[M+NH4]+ 322.11075 181.9
[M+K]+ 343.04009 171.0
[M+H-H2O]+ 287.07419 159.5
[M+HCOO]- 349.07513 183.8
[M+CH3COO]- 363.09078 200.8
[M+Na-2H]- 325.05160 166.7
[M]+ 304.07638 172.0
[M]- 304.07748 172.0
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

patents stripe