CID 3856855

2-(3-methylphenyl)malondialdehyde

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

InChI=1S/C10H10O2/c1-8-3-2-4-9(5-8)10(6-11)7-12/h2-7,10H,1H3

InChIKey

XELVNYQHLUBJGP-UHFFFAOYSA-N

Compound name

2-(3-methylphenyl)propanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 162.06808 Da
Monoisotopic Mass: 1.4
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]+	163.075356	131.5
[M+Na]+	185.057298	139.8
[M-H]-	161.060804	135.5
[M+NH4]+	180.101903	152.4
[M+K]+	201.031238	138.0
[M+H-H2O]+	145.065340	126.0
[M+HCOO]-	207.066281	155.7
[M+CH3COO]-	221.081931	178.6
[M+Na-2H]-	183.042746	137.4
[M]+	162.06753142	133.1
[M]-	162.06862858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe