CID 98500

3-methylphthalic anhydride

Structural Information

Molecular Formula

C₉H₆O₃

SMILES

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

InChI

InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3

InChIKey

TWWAWPHAOPTQEU-UHFFFAOYSA-N

Compound name

4-methyl-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2123
Patents: 162.0317 Da
Monoisotopic Mass: 1.7
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]+	163.03898	128.7
[M+Na]+	185.02092	142.0
[M+NH4]+	180.06552	137.6
[M+K]+	200.99486	138.2
[M-H]-	161.02442	131.7
[M+Na-2H]-	183.00637	133.5
[M]+	162.03115	131.4
[M]-	162.03225	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe