CID 21616

3,6-dimethylphthalic anhydride

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

CC1=C2C(=C(C=C1)C)C(=O)OC2=O

InChI

InChI=1S/C10H8O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h3-4H,1-2H3

InChIKey

WEPCDISQBQXOBE-UHFFFAOYSA-N

Compound name

4,7-dimethyl-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 193
Patents: 176.04735 Da
Monoisotopic Mass: 2.0
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]+	177.054626	130.9
[M+Na]+	199.036568	142.6
[M-H]-	175.040074	137.4
[M+NH4]+	194.081173	153.6
[M+K]+	215.010508	141.3
[M+H-H2O]+	159.044610	126.8
[M+HCOO]-	221.045551	154.5
[M+CH3COO]-	235.061201	181.1
[M+Na-2H]-	197.022016	136.8
[M]+	176.04680142	134.5
[M]-	176.04789858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe