CID 62183

61295-51-0

Structural Information

Molecular Formula

C₁₄H₂₂O₂S

SMILES

CC1=C(C=CO1)SC(C(C)C)C(=O)CC(C)C

InChI

InChI=1S/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3

InChIKey

PFFLSEMCPNTWOY-UHFFFAOYSA-N

Compound name

2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 38
Patents: 254.13405 Da
Monoisotopic Mass: 4.3
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]+	255.14133	162.1
[M+Na]+	277.12327	170.8
[M+NH4]+	272.16787	169.5
[M+K]+	293.09721	166.5
[M-H]-	253.12677	163.8
[M+Na-2H]-	275.10872	163.7
[M]+	254.13350	164.2
[M]-	254.13460	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe