CID 5276574

[[benzyl-(4-methyl-2-pyridyl)amino]-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C14H18N2O6P2
SMILES
CC1=CC(=NC=C1)N(CC2=CC=CC=C2)C(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C14H18N2O6P2/c1-11-7-8-15-13(9-11)16(10-12-5-3-2-4-6-12)14(23(17,18)19)24(20,21)22/h2-9,14H,10H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKey
LLUKRXGATSFVCD-UHFFFAOYSA-N
Compound name
[[benzyl-(4-methylpyridin-2-yl)amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.064 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07128 184.4
[M+Na]+ 395.05322 187.3
[M-H]- 371.05672 183.3
[M+NH4]+ 390.09782 192.6
[M+K]+ 411.02716 186.3
[M+H-H2O]+ 355.06126 171.9
[M+HCOO]- 417.06220 209.8
[M+CH3COO]- 431.07785 211.7
[M+Na-2H]- 393.03867 184.5
[M]+ 372.06345 184.2
[M]- 372.06455 184.2
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.