CID 406068

Chembl434978

Structural Information

Molecular Formula
C11H19NO7P2
SMILES
CCCCOC1=CC=C(C=C1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C11H19NO7P2/c1-2-3-8-19-10-6-4-9(5-7-10)12-11(20(13,14)15)21(16,17)18/h4-7,11-12H,2-3,8H2,1H3,(H2,13,14,15)(H2,16,17,18)
InChIKey
PSQQQPVEEVZGTH-UHFFFAOYSA-N
Compound name
[(4-butoxyanilino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

339.0637 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07098 178.4
[M+Na]+ 362.05292 181.7
[M-H]- 338.05642 173.9
[M+NH4]+ 357.09752 189.2
[M+K]+ 378.02686 180.6
[M+H-H2O]+ 322.06096 167.8
[M+HCOO]- 384.06190 204.6
[M+CH3COO]- 398.07755 203.3
[M+Na-2H]- 360.03837 178.5
[M]+ 339.06315 180.0
[M]- 339.06425 180.0
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.