CID 3016472

Methylhexahydrophthalic anhydride

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

CC12CCCCC1C(=O)OC2=O

InChI

InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3

InChIKey

VYKXQOYUCMREIS-UHFFFAOYSA-N

Compound name

7a-methyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 37014
Patents: 168.07864 Da
Monoisotopic Mass: 1.5
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]+	169.08592	132.0
[M+Na]+	191.06786	140.1
[M-H]-	167.07136	137.0
[M+NH4]+	186.11246	156.1
[M+K]+	207.04180	139.6
[M+H-H2O]+	151.07590	128.2
[M+HCOO]-	213.07684	151.5
[M+CH3COO]-	227.09249	176.4
[M+Na-2H]-	189.05331	138.0
[M]+	168.07809	130.3
[M]-	168.07919	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe