CID 13718941

1805-67-0

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

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

InChI

InChI=1S/C9H8O2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-6H,1H3

InChIKey

UWLVWAQSMOVZKN-UHFFFAOYSA-N

Compound name

5-methylbenzene-1,3-dicarbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 130
Patents: 148.05243 Da
Monoisotopic Mass: 1.2
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]+	149.059706	125.6
[M+Na]+	171.041648	135.6
[M-H]-	147.045154	130.1
[M+NH4]+	166.086253	147.5
[M+K]+	187.015588	133.6
[M+H-H2O]+	131.049690	120.6
[M+HCOO]-	193.050631	151.2
[M+CH3COO]-	207.066281	175.8
[M+Na-2H]-	169.027096	132.8
[M]+	148.05188142	127.9
[M]-	148.05297858	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe