CID 5276528

[(n-phenylanilino)-phosphono-methyl]phosphonic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.03748 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04476 176.0
[M+Na]+ 366.02670 178.9
[M-H]- 342.03020 176.1
[M+NH4]+ 361.07130 186.5
[M+K]+ 382.00064 177.8
[M+H-H2O]+ 326.03474 164.3
[M+HCOO]- 388.03568 203.2
[M+CH3COO]- 402.05133 204.8
[M+Na-2H]- 364.01215 177.0
[M]+ 343.03693 174.8
[M]- 343.03803 174.8
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.