CID 6811

Phthalic anhydride

Structural Information

Molecular Formula

C₈H₄O₃

SMILES

C1=CC=C2C(=C1)C(=O)OC2=O

InChI

InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H

InChIKey

LGRFSURHDFAFJT-UHFFFAOYSA-N

Compound name

2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 145
References: 47041
Patents: 148.01604 Da
Monoisotopic Mass: 1.3
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]+	149.023316	122.4
[M+Na]+	171.005258	133.1
[M-H]-	147.008764	128.5
[M+NH4]+	166.049863	145.6
[M+K]+	186.979198	132.4
[M+H-H2O]+	131.013300	118.1
[M+HCOO]-	193.014241	146.8
[M+CH3COO]-	207.029891	172.6
[M+Na-2H]-	168.990706	130.8
[M]+	148.01549142	124.5
[M]-	148.01658858	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe