CID 43598

61295-41-8

Structural Information

Molecular Formula

C₁₂H₁₈O₂S

SMILES

CCCC(=O)C(CC)SC1=C(OC=C1)C

InChI

InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3

InChIKey

GFRRQSASJZMMJC-UHFFFAOYSA-N

Compound name

3-(2-methylfuran-3-yl)sulfanylheptan-4-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 56
Patents: 226.10275 Da
Monoisotopic Mass: 3.4
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]+	227.11003	153.5
[M+Na]+	249.09197	163.3
[M+NH4]+	244.13657	161.4
[M+K]+	265.06591	157.8
[M-H]-	225.09547	155.7
[M+Na-2H]-	247.07742	156.1
[M]+	226.10220	155.9
[M]-	226.10330	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe