CID 5277505

Chembl457423

Structural Information

Molecular Formula

C₉H₁₂N₂O₆P₂

SMILES

C1=CC=C2C(=C1)N=CN2CC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C9H12N2O6P2/c12-18(13,14)9(19(15,16)17)5-11-6-10-7-3-1-2-4-8(7)11/h1-4,6,9H,5H2,(H2,12,13,14)(H2,15,16,17)

InChIKey

ISSICOMKRRPVPD-UHFFFAOYSA-N

Compound name

[2-(benzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 306.01706 Da
Monoisotopic Mass: -2.1
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]+	307.02434	168.2
[M+Na]+	329.00628	174.5
[M-H]-	305.00978	163.2
[M+NH4]+	324.05088	180.7
[M+K]+	344.98022	172.9
[M+H-H2O]+	289.01432	157.7
[M+HCOO]-	351.01526	192.8
[M+CH3COO]-	365.03091	192.4
[M+Na-2H]-	326.99173	170.2
[M]+	306.01651	169.6
[M]-	306.01761	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe