CID 95594

41496-43-9

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

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

InChI

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

InChIKey

SGVBCLGVIOFAFT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 734
Patents: 162.10446 Da
Monoisotopic Mass: 2.6
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]+	163.11174	134.3
[M+Na]+	185.09368	141.9
[M-H]-	161.09718	138.1
[M+NH4]+	180.13828	155.4
[M+K]+	201.06762	140.0
[M+H-H2O]+	145.10172	128.9
[M+HCOO]-	207.10266	157.8
[M+CH3COO]-	221.11831	180.5
[M+Na-2H]-	183.07913	139.7
[M]+	162.10391	135.5
[M]-	162.10501	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe