CID 4913397

4-methoxy-3-(pentyloxy)benzaldehyde

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCCOC1=C(C=CC(=C1)C=O)OC

InChI

InChI=1S/C13H18O3/c1-3-4-5-8-16-13-9-11(10-14)6-7-12(13)15-2/h6-7,9-10H,3-5,8H2,1-2H3

InChIKey

RBKOEPNLFQXHJD-UHFFFAOYSA-N

Compound name

4-methoxy-3-pentoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 222.1256 Da
Monoisotopic Mass: 3.1
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	149.3
[M+Na]+	245.11482	157.1
[M-H]-	221.11832	152.9
[M+NH4]+	240.15942	168.2
[M+K]+	261.08876	155.3
[M+H-H2O]+	205.12286	143.0
[M+HCOO]-	267.12380	173.5
[M+CH3COO]-	281.13945	190.9
[M+Na-2H]-	243.10027	154.1
[M]+	222.12505	155.2
[M]-	222.12615	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe