CID 54720004

Chembl15037

Structural Information

Molecular Formula
C20H16O5S
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC(=C(C(=O)O2)SCC3=CC=CC=C3)O
InChI
InChI=1S/C20H16O5S/c1-24-19(22)15-9-7-14(8-10-15)17-11-16(21)18(20(23)25-17)26-12-13-5-3-2-4-6-13/h2-11,21H,12H2,1H3
InChIKey
XQDVXONCEAEMFI-UHFFFAOYSA-N
Compound name
methyl 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.07184 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.07912 184.4
[M+Na]+ 391.06106 192.8
[M-H]- 367.06456 194.3
[M+NH4]+ 386.10566 195.0
[M+K]+ 407.03500 189.0
[M+H-H2O]+ 351.06910 175.5
[M+HCOO]- 413.07004 201.1
[M+CH3COO]- 427.08569 211.2
[M+Na-2H]- 389.04651 185.7
[M]+ 368.07129 190.3
[M]- 368.07239 190.3
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.