CID 74422

1733-16-0

Structural Information

Molecular Formula

C₉H₁₄O₆

SMILES

COC(=O)CCC(C(=O)OC)C(=O)OC

InChI

InChI=1S/C9H14O6/c1-13-7(10)5-4-6(8(11)14-2)9(12)15-3/h6H,4-5H2,1-3H3

InChIKey

NTXSDWDNMMMUIO-UHFFFAOYSA-N

Compound name

trimethyl propane-1,1,3-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 218.07904 Da
Monoisotopic Mass: 0.4
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]+	219.08632	145.2
[M+Na]+	241.06826	151.2
[M-H]-	217.07176	145.4
[M+NH4]+	236.11286	163.5
[M+K]+	257.04220	153.3
[M+H-H2O]+	201.07630	139.9
[M+HCOO]-	263.07724	166.2
[M+CH3COO]-	277.09289	187.1
[M+Na-2H]-	239.05371	146.2
[M]+	218.07849	151.6
[M]-	218.07959	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe