CID 54711768

3-benzylsulfanyl-4-hydroxy-5h-indeno[1,2-b]pyran-2-one

Structural Information

Molecular Formula
C19H14O3S
SMILES
C1C2=CC=CC=C2C3=C1C(=C(C(=O)O3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C19H14O3S/c20-16-15-10-13-8-4-5-9-14(13)17(15)22-19(21)18(16)23-11-12-6-2-1-3-7-12/h1-9,20H,10-11H2
InChIKey
MRQSIAJFGWSQTO-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-hydroxy-5H-indeno[1,2-b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.06638 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07366 171.2
[M+Na]+ 345.05560 182.3
[M-H]- 321.05910 180.2
[M+NH4]+ 340.10020 188.4
[M+K]+ 361.02954 177.2
[M+H-H2O]+ 305.06364 165.2
[M+HCOO]- 367.06458 188.0
[M+CH3COO]- 381.08023 183.8
[M+Na-2H]- 343.04105 175.2
[M]+ 322.06583 176.9
[M]- 322.06693 176.9
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.