CID 253301

3-methylbenzoic anhydride

Structural Information

Molecular Formula
C16H14O3
SMILES
CC1=CC(=CC=C1)C(=O)OC(=O)C2=CC=CC(=C2)C
InChI
InChI=1S/C16H14O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKey
DGZSQLHPEZFGSI-UHFFFAOYSA-N
Compound name
(3-methylbenzoyl) 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

254.0943 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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