CID 4095443

2-(hexadecyloxy)benzoic acid

Structural Information

Molecular Formula

C₂₃H₃₈O₃

SMILES

CCCCCCCCCCCCCCCCOC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25)

InChIKey

ZSTXTALVALLOGG-UHFFFAOYSA-N

Compound name

2-hexadecoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 289
Patents: 362.2821 Da
Monoisotopic Mass: 9.3
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]+	363.28938	195.9
[M+Na]+	385.27132	205.1
[M+NH4]+	380.31592	201.3
[M+K]+	401.24526	196.4
[M-H]-	361.27482	196.3
[M+Na-2H]-	383.25677	198.3
[M]+	362.28155	197.1
[M]-	362.28265	197.1

Literature stripe

literature stripe

Patent stripe

patents stripe