CID 118623

3-ethylbenzaldehyde

Structural Information

Molecular Formula

C₉H₁₀O

SMILES

CCC1=CC(=CC=C1)C=O

InChI

InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3

InChIKey

LLYXUFQXCNIGDG-UHFFFAOYSA-N

Compound name

3-ethylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 590
Patents: 134.07317 Da
Monoisotopic Mass: 2.2
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]+	135.080446	124.7
[M+Na]+	157.062388	133.4
[M-H]-	133.065894	128.7
[M+NH4]+	152.106993	146.9
[M+K]+	173.036328	131.6
[M+H-H2O]+	117.070430	119.5
[M+HCOO]-	179.071371	149.8
[M+CH3COO]-	193.087021	173.6
[M+Na-2H]-	155.047836	132.4
[M]+	134.07262142	125.8
[M]-	134.07371858	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe