CID 54689024

Schembl6605590

Structural Information

Molecular Formula

C₂₂H₃₂O₃S

SMILES

CCCCCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2)O)CCCCC

InChI

InChI=1S/C22H32O3S/c1-3-5-10-14-22(15-11-6-4-2)16-19(23)20(21(24)25-22)26-17-18-12-8-7-9-13-18/h7-9,12-13,23H,3-6,10-11,14-17H2,1-2H3

InChIKey

KZGFOPXTKXMBBW-UHFFFAOYSA-N

Compound name

5-benzylsulfanyl-4-hydroxy-2,2-dipentyl-3H-pyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 376.2072 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	377.21448	191.4
[M+Na]+	399.19642	195.8
[M-H]-	375.19992	196.0
[M+NH4]+	394.24102	204.1
[M+K]+	415.17036	191.3
[M+H-H2O]+	359.20446	183.7
[M+HCOO]-	421.20540	203.6
[M+CH3COO]-	435.22105	215.9
[M+Na-2H]-	397.18187	190.6
[M]+	376.20665	196.4
[M]-	376.20775	196.4

Literature stripe

literature stripe

Patent stripe

patents stripe