CID 4737022

890587-56-1

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

CC(C)C1=CC2=C(C=C1)OC=C2CC(=O)O

InChI

InChI=1S/C13H14O3/c1-8(2)9-3-4-12-11(5-9)10(7-16-12)6-13(14)15/h3-5,7-8H,6H2,1-2H3,(H,14,15)

InChIKey

ULBBABAHHVTBKT-UHFFFAOYSA-N

Compound name

2-(5-propan-2-yl-1-benzofuran-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.0943 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]+	219.10158	147.0
[M+Na]+	241.08352	156.2
[M-H]-	217.08702	151.7
[M+NH4]+	236.12812	166.8
[M+K]+	257.05746	154.6
[M+H-H2O]+	201.09156	142.0
[M+HCOO]-	263.09250	168.8
[M+CH3COO]-	277.10815	187.2
[M+Na-2H]-	239.06897	151.4
[M]+	218.09375	151.3
[M]-	218.09485	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe