CID 3020082

84697-09-6

Structural Information

Molecular Formula

C₁₅H₂₀O

SMILES

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

InChI

InChI=1S/C15H20O/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-12H,3-6H2,1-2H3

InChIKey

VHBOIZSCWFNPBM-UHFFFAOYSA-N

Compound name

2-[(4-methylphenyl)methylidene]heptanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 669
Patents: 216.15141 Da
Monoisotopic Mass: 4.6
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]+	217.15869	151.9
[M+Na]+	239.14063	158.1
[M-H]-	215.14413	154.9
[M+NH4]+	234.18523	170.7
[M+K]+	255.11457	154.5
[M+H-H2O]+	199.14867	145.6
[M+HCOO]-	261.14961	174.1
[M+CH3COO]-	275.16526	191.1
[M+Na-2H]-	237.12608	155.0
[M]+	216.15086	153.7
[M]-	216.15196	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe