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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.