CID 12726604

Tetrahydro-4-methylphthalic anhydride

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC1CC2C(C=C1)C(=O)OC2=O

InChI

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

InChIKey

JDBDDNFATWXGQZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1579
Patents: 166.06299 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]+	167.070266	130.3
[M+Na]+	189.052208	139.4
[M-H]-	165.055714	135.8
[M+NH4]+	184.096813	152.9
[M+K]+	205.026148	138.7
[M+H-H2O]+	149.060250	126.1
[M+HCOO]-	211.061191	151.3
[M+CH3COO]-	225.076841	177.6
[M+Na-2H]-	187.037656	135.4
[M]+	166.06244142	130.2
[M]-	166.06353858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe