CID 344644

2,4,6-trimethylbenzoic anhydride

Structural Information

Molecular Formula
C20H22O3
SMILES
CC1=CC(=C(C(=C1)C)C(=O)OC(=O)C2=C(C=C(C=C2C)C)C)C
InChI
InChI=1S/C20H22O3/c1-11-7-13(3)17(14(4)8-11)19(21)23-20(22)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
InChIKey
QFFZKDVGFYREPN-UHFFFAOYSA-N
Compound name
(2,4,6-trimethylbenzoyl) 2,4,6-trimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

514
Patents

310.1569 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 170.6
[M+Na]+ 333.14612 180.1
[M-H]- 309.14962 178.5
[M+NH4]+ 328.19072 186.5
[M+K]+ 349.12006 176.9
[M+H-H2O]+ 293.15416 163.4
[M+HCOO]- 355.15510 192.0
[M+CH3COO]- 369.17075 212.2
[M+Na-2H]- 331.13157 169.2
[M]+ 310.15635 175.8
[M]- 310.15745 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe