CID 198243

1,2,3,6-tetrahydromethylphthalic anhydride

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC12CC=CCC1C(=O)OC2=O

InChI

InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3

InChIKey

SOOZEQGBHHIHEF-UHFFFAOYSA-N

Compound name

7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 8
References: 1238
Patents: 166.06299 Da
Monoisotopic Mass: 1.1
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]+	167.070266	130.1
[M+Na]+	189.052208	139.2
[M-H]-	165.055714	135.5
[M+NH4]+	184.096813	154.4
[M+K]+	205.026148	138.6
[M+H-H2O]+	149.060250	126.3
[M+HCOO]-	211.061191	151.1
[M+CH3COO]-	225.076841	176.0
[M+Na-2H]-	187.037656	137.1
[M]+	166.06244142	129.9
[M]-	166.06353858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe