CID 15051082

4-(6-hydroxyhexoxy)benzaldehyde

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

C1=CC(=CC=C1C=O)OCCCCCCO

InChI

InChI=1S/C13H18O3/c14-9-3-1-2-4-10-16-13-7-5-12(11-15)6-8-13/h5-8,11,14H,1-4,9-10H2

InChIKey

YCKLLCWNZUJZHZ-UHFFFAOYSA-N

Compound name

4-(6-hydroxyhexoxy)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 222.1256 Da
Monoisotopic Mass: 2.1
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]+	223.13288	150.6
[M+Na]+	245.11482	157.0
[M-H]-	221.11832	152.3
[M+NH4]+	240.15942	168.3
[M+K]+	261.08876	154.1
[M+H-H2O]+	205.12286	144.2
[M+HCOO]-	267.12380	173.2
[M+CH3COO]-	281.13945	187.1
[M+Na-2H]-	243.10027	155.5
[M]+	222.12505	154.1
[M]-	222.12615	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe