CID 442509

Schembl3751329

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CCCC=C1C2=C(C(=CC=C2)O)C(=O)O1

InChI

InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3

InChIKey

XLFDJKJEYMKLJX-UHFFFAOYSA-N

Compound name

3-butylidene-7-hydroxy-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 65
Patents: 204.07864 Da
Monoisotopic Mass: 3.4
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]+	205.085916	142.3
[M+Na]+	227.067858	151.8
[M-H]-	203.071364	146.6
[M+NH4]+	222.112463	162.9
[M+K]+	243.041798	149.1
[M+H-H2O]+	187.075900	137.7
[M+HCOO]-	249.076841	163.7
[M+CH3COO]-	263.092491	182.7
[M+Na-2H]-	225.053306	147.2
[M]+	204.07809142	144.2
[M]-	204.07918858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe