CID 34777

Isophthalaldehyde

Structural Information

Molecular Formula

C₈H₆O₂

SMILES

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

InChI

InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H

InChIKey

IZALUMVGBVKPJD-UHFFFAOYSA-N

Compound name

benzene-1,3-dicarbaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 22
References: 9710
Patents: 134.03677 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]+	135.04405	121.8
[M+Na]+	157.02599	131.3
[M-H]-	133.02949	126.1
[M+NH4]+	152.07059	144.0
[M+K]+	172.99993	129.6
[M+H-H2O]+	117.03403	116.8
[M+HCOO]-	179.03497	147.7
[M+CH3COO]-	193.05062	171.7
[M+Na-2H]-	155.01144	130.2
[M]+	134.03622	123.4
[M]-	134.03732	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe