CID 110868

6502-20-1

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CC(C)C1=CC=CC=C1CC(C)C=O

InChI

InChI=1S/C13H18O/c1-10(2)13-7-5-4-6-12(13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3

InChIKey

YLQPSXZFPBXHPC-UHFFFAOYSA-N

Compound name

2-methyl-3-(2-propan-2-ylphenyl)propanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 902
Patents: 190.13577 Da
Monoisotopic Mass: 3.3
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]+	191.14305	143.8
[M+Na]+	213.12499	150.3
[M-H]-	189.12849	147.3
[M+NH4]+	208.16959	163.6
[M+K]+	229.09893	148.3
[M+H-H2O]+	173.13303	138.0
[M+HCOO]-	235.13397	165.5
[M+CH3COO]-	249.14962	187.4
[M+Na-2H]-	211.11044	146.8
[M]+	190.13522	145.1
[M]-	190.13632	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe