CID 362906

Nsc627381

Structural Information

Molecular Formula

C₂₂H₃₄O₂

SMILES

CCCCCCCCCCCCCCC1C2=CC=CC=C2C(=O)O1

InChI

InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21-19-16-14-15-17-20(19)22(23)24-21/h14-17,21H,2-13,18H2,1H3

InChIKey

GYPWGKRSJWXUSK-UHFFFAOYSA-N

Compound name

3-tetradecyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 330.2559 Da
Monoisotopic Mass: 8.2
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]+	331.26318	187.7
[M+Na]+	353.24512	191.9
[M-H]-	329.24862	190.9
[M+NH4]+	348.28972	203.4
[M+K]+	369.21906	187.6
[M+H-H2O]+	313.25316	180.4
[M+HCOO]-	375.25410	206.6
[M+CH3COO]-	389.26975	213.5
[M+Na-2H]-	351.23057	187.8
[M]+	330.25535	193.7
[M]-	330.25645	193.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe