CID 445651

1-[n-4'-nitrobenzyl-n-4'-carboxybutylamino]methylphosphonic acid

Structural Information

Molecular Formula
C13H19N2O7P
SMILES
C1=CC(=CC=C1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
InChIKey
RWVBLRUMXIXUAR-UHFFFAOYSA-N
Compound name
5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

346.093 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10028 174.0
[M+Na]+ 369.08222 176.3
[M-H]- 345.08572 173.3
[M+NH4]+ 364.12682 183.1
[M+K]+ 385.05616 171.4
[M+H-H2O]+ 329.09026 169.4
[M+HCOO]- 391.09120 195.1
[M+CH3COO]- 405.10685 202.5
[M+Na-2H]- 367.06767 177.3
[M]+ 346.09245 174.8
[M]- 346.09355 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe