CID 250088

2-butoxybenzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CCCCOC1=CC=CC=C1C=O

InChI

InChI=1S/C11H14O2/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h4-7,9H,2-3,8H2,1H3

InChIKey

FSMCOBJDZVRWIZ-UHFFFAOYSA-N

Compound name

2-butoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 801
Patents: 178.09938 Da
Monoisotopic Mass: 3.0
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]+	179.106656	137.5
[M+Na]+	201.088598	145.3
[M-H]-	177.092104	141.2
[M+NH4]+	196.133203	157.9
[M+K]+	217.062538	143.4
[M+H-H2O]+	161.096640	131.7
[M+HCOO]-	223.097581	162.2
[M+CH3COO]-	237.113231	181.7
[M+Na-2H]-	199.074046	144.1
[M]+	178.09883142	140.8
[M]-	178.09992858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe