CID 62182

61295-50-9

Structural Information

Molecular Formula

C₁₄H₂₂O₂S

SMILES

CCCCC(=O)C(CCC)SC1=C(OC=C1)C

InChI

InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3

InChIKey

PEYZZTQOVLTVHN-UHFFFAOYSA-N

Compound name

4-(2-methylfuran-3-yl)sulfanylnonan-5-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 47
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	162.2
[M+Na]+	277.12327	171.6
[M+NH4]+	272.16787	169.8
[M+K]+	293.09721	165.6
[M-H]-	253.12677	164.3
[M+Na-2H]-	275.10872	164.3
[M]+	254.13350	164.5
[M]-	254.13460	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe