CID 17159

Trimethyl trimellitate

Structural Information

Molecular Formula
C12H12O6
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3
InChIKey
MJHNUUNSCNRGJE-UHFFFAOYSA-N
Compound name
trimethyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

3147
Patents

252.06339 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07067 150.1
[M+Na]+ 275.05261 158.1
[M-H]- 251.05611 154.3
[M+NH4]+ 270.09721 167.4
[M+K]+ 291.02655 158.6
[M+H-H2O]+ 235.06065 144.0
[M+HCOO]- 297.06159 172.8
[M+CH3COO]- 311.07724 193.2
[M+Na-2H]- 273.03806 152.2
[M]+ 252.06284 156.5
[M]- 252.06394 156.5
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