CID 5277503

Chembl198409

Structural Information

Molecular Formula
C9H15NO7P2
SMILES
COCC1=CC(=CC=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H15NO7P2/c1-17-6-7-3-2-4-8(5-7)10-9(18(11,12)13)19(14,15)16/h2-5,9-10H,6H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKey
UPNMVWJNFVTIOS-UHFFFAOYSA-N
Compound name
[[3-(methoxymethyl)anilino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

311.03238 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03966 169.1
[M+Na]+ 334.02160 173.1
[M-H]- 310.02510 164.9
[M+NH4]+ 329.06620 181.0
[M+K]+ 349.99554 172.4
[M+H-H2O]+ 294.02964 158.8
[M+HCOO]- 356.03058 195.9
[M+CH3COO]- 370.04623 197.3
[M+Na-2H]- 332.00705 170.1
[M]+ 311.03183 169.9
[M]- 311.03293 169.9
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.