CID 5277504

Chembl381465

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

357.0531 Da
Monoisotopic Mass

0.6
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

literature stripe

Patent stripe

patents stripe