CID 76671

Triethyl nitrilotricarboxylate

Structural Information

Molecular Formula

C₉H₁₅NO₆

SMILES

CCOC(=O)N(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C9H15NO6/c1-4-14-7(11)10(8(12)15-5-2)9(13)16-6-3/h4-6H2,1-3H3

InChIKey

WMXDFLUIDJYHMF-UHFFFAOYSA-N

Compound name

ethyl N,N-bis(ethoxycarbonyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 233.08994 Da
Monoisotopic Mass: 1.6
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]+	234.097216	149.7
[M+Na]+	256.079158	155.4
[M-H]-	232.082664	151.4
[M+NH4]+	251.123763	168.0
[M+K]+	272.053098	158.5
[M+H-H2O]+	216.087200	143.7
[M+HCOO]-	278.088141	173.3
[M+CH3COO]-	292.103791	192.6
[M+Na-2H]-	254.064606	151.4
[M]+	233.08939142	156.9
[M]-	233.09048858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe