CID 70520

1009-62-7

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

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

InChI

InChI=1S/C11H14O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey

KYUNECWPKRYPJM-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3-phenylpropanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1215
Patents: 162.10446 Da
Monoisotopic Mass: 2.5
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]+	163.111736	134.8
[M+Na]+	185.093678	142.2
[M-H]-	161.097184	138.5
[M+NH4]+	180.138283	155.8
[M+K]+	201.067618	140.2
[M+H-H2O]+	145.101720	129.6
[M+HCOO]-	207.102661	157.7
[M+CH3COO]-	221.118311	178.9
[M+Na-2H]-	183.079126	142.7
[M]+	162.10391142	135.8
[M]-	162.10500858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe