CID 5277501

Chembl443750

Structural Information

Molecular Formula
C8H13NO7P2
SMILES
C1=CC(=CC(=C1)NC(P(=O)(O)O)P(=O)(O)O)CO
InChI
InChI=1S/C8H13NO7P2/c10-5-6-2-1-3-7(4-6)9-8(17(11,12)13)18(14,15)16/h1-4,8-10H,5H2,(H2,11,12,13)(H2,14,15,16)
InChIKey
XNWSSGDDXRUDAG-UHFFFAOYSA-N
Compound name
[[3-(hydroxymethyl)anilino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

297.01672 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02400 165.6
[M+Na]+ 320.00594 169.6
[M-H]- 296.00944 160.1
[M+NH4]+ 315.05054 177.3
[M+K]+ 335.97988 168.3
[M+H-H2O]+ 280.01398 155.6
[M+HCOO]- 342.01492 191.1
[M+CH3COO]- 356.03057 192.2
[M+Na-2H]- 317.99139 166.5
[M]+ 297.01617 164.1
[M]- 297.01727 164.1
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.