CID 3020040

Benzaldehyde, 4-(3-methylbutyl)-

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

InChI=1S/C12H16O/c1-10(2)3-4-11-5-7-12(9-13)8-6-11/h5-10H,3-4H2,1-2H3

InChIKey

HWVKHXKLEJRRJU-UHFFFAOYSA-N

Compound name

4-(3-methylbutyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 176.12012 Da
Monoisotopic Mass: 3.5
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]+	177.12740	139.1
[M+Na]+	199.10934	146.2
[M-H]-	175.11284	142.7
[M+NH4]+	194.15394	159.6
[M+K]+	215.08328	144.1
[M+H-H2O]+	159.11738	133.4
[M+HCOO]-	221.11832	162.2
[M+CH3COO]-	235.13397	183.6
[M+Na-2H]-	197.09479	143.9
[M]+	176.11957	140.6
[M]-	176.12067	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe