CID 5277493

Chembl198013

Structural Information

Molecular Formula
C14H17NO6P2
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
InChIKey
UUWAWXLKQDUPIO-UHFFFAOYSA-N
Compound name
[(4-benzylanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

357.0531 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06038 182.2
[M+Na]+ 380.04232 185.2
[M-H]- 356.04582 180.9
[M+NH4]+ 375.08692 191.7
[M+K]+ 396.01626 182.7
[M+H-H2O]+ 340.05036 170.4
[M+HCOO]- 402.05130 208.3
[M+CH3COO]- 416.06695 206.1
[M+Na-2H]- 378.02777 182.6
[M]+ 357.05255 180.3
[M]- 357.05365 180.3
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.