CID 139413

4-methylbenzoic anhydride

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CC1=CC=C(C=C1)C(=O)OC(=O)C2=CC=C(C=C2)C

InChI

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

InChIKey

BJMLLSSSTGHJJE-UHFFFAOYSA-N

Compound name

(4-methylbenzoyl) 4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 990
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	157.0
[M+Na]+	277.08352	171.4
[M+NH4]+	272.12812	164.9
[M+K]+	293.05746	164.6
[M-H]-	253.08702	160.9
[M+Na-2H]-	275.06897	165.6
[M]+	254.09375	160.2
[M]-	254.09485	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe