CID 20134646

Einecs 279-347-7

Structural Information

Molecular Formula

C₄H₁₃NO₈P₂

SMILES

CC(N(CO)CO)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C4H13NO8P2/c1-4(14(8,9)10,15(11,12)13)5(2-6)3-7/h6-7H,2-3H2,1H3,(H2,8,9,10)(H2,11,12,13)

InChIKey

QXVJRDMNUOAUNI-UHFFFAOYSA-N

Compound name

[1-[bis(hydroxymethyl)amino]-1-phosphonoethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 27
Patents: 265.01163 Da
Monoisotopic Mass: -6.4
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]+	266.018906	157.8
[M+Na]+	288.000848	161.8
[M-H]-	264.004354	149.1
[M+NH4]+	283.045453	148.5
[M+K]+	303.974788	162.6
[M+H-H2O]+	248.008890	149.5
[M+HCOO]-	310.009831	164.9
[M+CH3COO]-	324.025481	186.1
[M+Na-2H]-	285.986296	161.1
[M]+	265.01108142	158.1
[M]-	265.01217858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe