CID 122486

29811-04-9

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CC(=CCCC1=CCC2C(C1)C(=O)OC2=O)C

InChI

InChI=1S/C14H18O3/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(16)17-13(11)15/h4,6,11-12H,3,5,7-8H2,1-2H3

InChIKey

USHLVOCVVSTOQO-UHFFFAOYSA-N

Compound name

5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 13
Patents: 234.1256 Da
Monoisotopic Mass: 2.5
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]+	235.132876	153.3
[M+Na]+	257.114818	160.3
[M-H]-	233.118324	158.0
[M+NH4]+	252.159423	173.0
[M+K]+	273.088758	158.2
[M+H-H2O]+	217.122860	148.4
[M+HCOO]-	279.123801	171.8
[M+CH3COO]-	293.139451	192.2
[M+Na-2H]-	255.100266	154.5
[M]+	234.12505142	153.5
[M]-	234.12614858	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe