CID 4807

O-phthalaldehyde

Structural Information

Molecular Formula

C₈H₆O₂

SMILES

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

InChI

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

InChIKey

ZWLUXSQADUDCSB-UHFFFAOYSA-N

Compound name

phthalaldehyde

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 1214
References: 70997
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]+	135.044046	121.8
[M+Na]+	157.025988	131.3
[M-H]-	133.029494	126.1
[M+NH4]+	152.070593	144.0
[M+K]+	172.999928	129.6
[M+H-H2O]+	117.034030	116.8
[M+HCOO]-	179.034971	147.7
[M+CH3COO]-	193.050621	171.7
[M+Na-2H]-	155.011436	130.2
[M]+	134.03622142	123.4
[M]-	134.03731858	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe