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

literature stripe

Patent stripe

patents stripe