CID 54711777

2-[(3-benzylsulfanyl-4-hydroxy-2-oxo-5h-indeno[1,2-b]pyran-8-yl)oxy]acetic acid

Structural Information

Molecular Formula
C21H16O6S
SMILES
C1C2=C(C=C(C=C2)OCC(=O)O)C3=C1C(=C(C(=O)O3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C21H16O6S/c22-17(23)10-26-14-7-6-13-8-16-18(24)20(21(25)27-19(16)15(13)9-14)28-11-12-4-2-1-3-5-12/h1-7,9,24H,8,10-11H2,(H,22,23)
InChIKey
BPMCNMPNCYMCKQ-UHFFFAOYSA-N
Compound name
2-[(3-benzylsulfanyl-4-hydroxy-2-oxo-5H-indeno[1,2-b]pyran-8-yl)oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.06677 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07405 188.8
[M+Na]+ 419.05599 197.9
[M-H]- 395.05949 196.2
[M+NH4]+ 414.10059 201.7
[M+K]+ 435.02993 194.0
[M+H-H2O]+ 379.06403 182.4
[M+HCOO]- 441.06497 202.8
[M+CH3COO]- 455.08062 199.3
[M+Na-2H]- 417.04144 190.6
[M]+ 396.06622 196.7
[M]- 396.06732 196.7
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.