CID 139595618

Akm 18

Structural Information

Molecular Formula

C₂₁H₃₀O₄

SMILES

CCCCCCCCCCCCC(=O)C(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C21H30O4/c1-2-3-4-5-6-7-8-9-10-11-16-19(22)20(23)17-14-12-13-15-18(17)21(24)25/h12-15H,2-11,16H2,1H3,(H,24,25)

InChIKey

JPCMTJCIXDBNGK-UHFFFAOYSA-N

Compound name

2-(2-oxotetradecanoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 0
Patents: 346.21442 Da
Monoisotopic Mass: 6.5
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]+	347.221696	188.1
[M+Na]+	369.203638	190.7
[M-H]-	345.207144	188.5
[M+NH4]+	364.248243	200.2
[M+K]+	385.177578	186.8
[M+H-H2O]+	329.211680	180.4
[M+HCOO]-	391.212621	205.5
[M+CH3COO]-	405.228271	213.9
[M+Na-2H]-	367.189086	185.1
[M]+	346.21387142	192.6
[M]-	346.21496858	192.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.