CID 3017542

4-((2-furylmethyl)thio)-4-methylpentan-2-one

Structural Information

Molecular Formula

C₁₁H₁₆O₂S

SMILES

CC(=O)CC(C)(C)SCC1=CC=CO1

InChI

InChI=1S/C11H16O2S/c1-9(12)7-11(2,3)14-8-10-5-4-6-13-10/h4-6H,7-8H2,1-3H3

InChIKey

NTTNPAOBBWQSPN-UHFFFAOYSA-N

Compound name

4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 212.0871 Da
Monoisotopic Mass: 1.7
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]+	213.094376	149.1
[M+Na]+	235.076318	156.4
[M-H]-	211.079824	153.5
[M+NH4]+	230.120923	169.1
[M+K]+	251.050258	155.6
[M+H-H2O]+	195.084360	144.1
[M+HCOO]-	257.085301	165.9
[M+CH3COO]-	271.100951	185.5
[M+Na-2H]-	233.061766	151.1
[M]+	212.08655142	154.3
[M]-	212.08764858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe