CID 5276566

Chembl333503

Structural Information

Molecular Formula
C11H19NO6P2
SMILES
CC(C)(C)C1=CC(=CC=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C11H19NO6P2/c1-11(2,3)8-5-4-6-9(7-8)12-10(19(13,14)15)20(16,17)18/h4-7,10,12H,1-3H3,(H2,13,14,15)(H2,16,17,18)
InChIKey
OCHCIFWASFRZQF-UHFFFAOYSA-N
Compound name
[(3-tert-butylanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

323.06876 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.07604 177.5
[M+Na]+ 346.05798 181.4
[M-H]- 322.06148 173.4
[M+NH4]+ 341.10258 189.2
[M+K]+ 362.03192 180.2
[M+H-H2O]+ 306.06602 167.9
[M+HCOO]- 368.06696 201.8
[M+CH3COO]- 382.08261 200.8
[M+Na-2H]- 344.04343 178.8
[M]+ 323.06821 177.0
[M]- 323.06931 177.0
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.