CID 13051

3,4-dimethyl-5-pentylidenefuran-2(5h)-one

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CCCCC=C1C(=C(C(=O)O1)C)C

InChI

InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3

InChIKey

MTQPZHNZYWAXEH-UHFFFAOYSA-N

Compound name

3,4-dimethyl-5-pentylidenefuran-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 87
Patents: 180.11504 Da
Monoisotopic Mass: 2.9
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]+	181.122316	139.0
[M+Na]+	203.104258	148.0
[M-H]-	179.107764	143.6
[M+NH4]+	198.148863	160.5
[M+K]+	219.078198	146.7
[M+H-H2O]+	163.112300	134.5
[M+HCOO]-	225.113241	162.1
[M+CH3COO]-	239.128891	182.9
[M+Na-2H]-	201.089706	142.1
[M]+	180.11449142	142.1
[M]-	180.11558858	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe