CID 5277466

(biphenyl-3-ylamino)methylenediphosphonic acid

Structural Information

Molecular Formula
C13H15NO6P2
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
InChIKey
IXFMBXNLOHKCPT-UHFFFAOYSA-N
Compound name
[(3-phenylanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1
Patents

343.03748 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04476 177.5
[M+Na]+ 366.02670 181.0
[M-H]- 342.03020 176.4
[M+NH4]+ 361.07130 187.6
[M+K]+ 382.00064 178.7
[M+H-H2O]+ 326.03474 166.0
[M+HCOO]- 388.03568 204.0
[M+CH3COO]- 402.05133 203.1
[M+Na-2H]- 364.01215 178.4
[M]+ 343.03693 175.4
[M]- 343.03803 175.4
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.