CID 5276567

Chembl364728

Structural Information

Molecular Formula

C₁₀H₁₇NO₆P₂

SMILES

CC(C)C1=CC(=CC=C1)NC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C10H17NO6P2/c1-7(2)8-4-3-5-9(6-8)11-10(18(12,13)14)19(15,16)17/h3-7,10-11H,1-2H3,(H2,12,13,14)(H2,15,16,17)

InChIKey

SMQMMNCKAYAHJT-UHFFFAOYSA-N

Compound name

[phosphono-(3-propan-2-ylanilino)methyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 309.0531 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]+	310.06038	171.9
[M+Na]+	332.04232	175.6
[M-H]-	308.04582	167.7
[M+NH4]+	327.08692	184.0
[M+K]+	348.01626	174.6
[M+H-H2O]+	292.05036	161.9
[M+HCOO]-	354.05130	197.2
[M+CH3COO]-	368.06695	198.8
[M+Na-2H]-	330.02777	170.8
[M]+	309.05255	171.2
[M]-	309.05365	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe