CID 138697

6237-59-8

Structural Information

Molecular Formula
C18H18O12
SMILES
COC(=O)C1=C(C(=C(C(=C1C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H18O12/c1-25-13(19)7-8(14(20)26-2)10(16(22)28-4)12(18(24)30-6)11(17(23)29-5)9(7)15(21)27-3/h1-6H3
InChIKey
BQLICNRRYLYEDI-UHFFFAOYSA-N
Compound name
hexamethyl benzene-1,2,3,4,5,6-hexacarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

426.07983 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08711 178.6
[M+Na]+ 449.06905 185.4
[M-H]- 425.07255 206.6
[M+NH4]+ 444.11365 215.3
[M+K]+ 465.04299 189.6
[M+H-H2O]+ 409.07709 171.8
[M+HCOO]- 471.07803 211.4
[M+CH3COO]- 485.09368 227.1
[M+Na-2H]- 447.05450 174.5
[M]+ 426.07928 200.8
[M]- 426.08038 200.8
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