CID 405389

Uiq69ab4dj

Structural Information

Molecular Formula

C₆H₉ClN₂O₆P₂

SMILES

C1=CC(=NC=C1Cl)NC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)

InChIKey

BNMYZGAZFGNKTH-UHFFFAOYSA-N

Compound name

[[(5-chloropyridin-2-yl)amino]-phosphonomethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 17
Patents: 301.96243 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]+	302.96971	158.5
[M+Na]+	324.95165	165.0
[M-H]-	300.95515	154.1
[M+NH4]+	319.99625	170.8
[M+K]+	340.92559	162.4
[M+H-H2O]+	284.95969	149.6
[M+HCOO]-	346.96063	180.7
[M+CH3COO]-	360.97628	192.4
[M+Na-2H]-	322.93710	161.0
[M]+	301.96188	159.5
[M]-	301.96298	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe