CID 166302

Prenyl senecioate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(=CCOC(=O)C=C(C)C)C

InChI

InChI=1S/C10H16O2/c1-8(2)5-6-12-10(11)7-9(3)4/h5,7H,6H2,1-4H3

InChIKey

CBERZXRMIOEKPW-UHFFFAOYSA-N

Compound name

3-methylbut-2-enyl 3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 168.11504 Da
Monoisotopic Mass: 3.1
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]+	169.122316	139.4
[M+Na]+	191.104258	145.5
[M-H]-	167.107764	139.5
[M+NH4]+	186.148863	160.1
[M+K]+	207.078198	144.8
[M+H-H2O]+	151.112300	134.8
[M+HCOO]-	213.113241	160.1
[M+CH3COO]-	227.128891	181.0
[M+Na-2H]-	189.089706	140.8
[M]+	168.11449142	140.9
[M]-	168.11558858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe