CID 79815

4-(pentyloxy)benzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

InChI=1S/C12H16O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,10H,2-4,9H2,1H3

InChIKey

YAPVGSXODFOBBR-UHFFFAOYSA-N

Compound name

4-pentoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 404
Patents: 192.11504 Da
Monoisotopic Mass: 3.3
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]+	193.122316	142.2
[M+Na]+	215.104258	149.6
[M-H]-	191.107764	145.7
[M+NH4]+	210.148863	162.0
[M+K]+	231.078198	147.4
[M+H-H2O]+	175.112300	136.1
[M+HCOO]-	237.113241	166.5
[M+CH3COO]-	251.128891	184.7
[M+Na-2H]-	213.089706	148.2
[M]+	192.11449142	145.9
[M]-	192.11558858	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe