CID 17877030

3-(4-isobutyl-2-methylphenyl)propanal

Structural Information

Molecular Formula

C₁₄H₂₀O

SMILES

CC1=C(C=CC(=C1)CC(C)C)CCC=O

InChI

InChI=1S/C14H20O/c1-11(2)9-13-6-7-14(5-4-8-15)12(3)10-13/h6-8,10-11H,4-5,9H2,1-3H3

InChIKey

UKZXPOJABTXLMK-UHFFFAOYSA-N

Compound name

3-[2-methyl-4-(2-methylpropyl)phenyl]propanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 748
Patents: 204.15141 Da
Monoisotopic Mass: 3.6
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]+	205.15869	148.5
[M+Na]+	227.14063	161.5
[M+NH4]+	222.18523	157.0
[M+K]+	243.11457	153.9
[M-H]-	203.14413	151.0
[M+Na-2H]-	225.12608	154.7
[M]+	204.15086	151.1
[M]-	204.15196	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe