CID 136405

2-methylbenzoic anhydride

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CC1=CC=CC=C1C(=O)OC(=O)C2=CC=CC=C2C

InChI

InChI=1S/C16H14O3/c1-11-7-3-5-9-13(11)15(17)19-16(18)14-10-6-4-8-12(14)2/h3-10H,1-2H3

InChIKey

YLBSXJWDERHYFY-UHFFFAOYSA-N

Compound name

(2-methylbenzoyl) 2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 826
Patents: 254.0943 Da
Monoisotopic Mass: 3.9
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]+	255.10158	156.2
[M+Na]+	277.08352	163.8
[M-H]-	253.08702	163.3
[M+NH4]+	272.12812	173.1
[M+K]+	293.05746	161.1
[M+H-H2O]+	237.09156	148.8
[M+HCOO]-	299.09250	179.0
[M+CH3COO]-	313.10815	195.2
[M+Na-2H]-	275.06897	159.4
[M]+	254.09375	158.3
[M]-	254.09485	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe