CID 449244

Para-nitrophenylphosphonobutanoyl-glycine

Structural Information

Molecular Formula
C12H15N2O8P
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O
InChI
InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)
InChIKey
WLNKGRQBMNPVSJ-UHFFFAOYSA-N
Compound name
2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.0566 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06388 169.8
[M+Na]+ 369.04582 172.6
[M-H]- 345.04932 169.4
[M+NH4]+ 364.09042 180.2
[M+K]+ 385.01976 168.0
[M+H-H2O]+ 329.05386 165.2
[M+HCOO]- 391.05480 192.3
[M+CH3COO]- 405.07045 200.1
[M+Na-2H]- 367.03127 174.1
[M]+ 346.05605 170.8
[M]- 346.05715 170.8
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

No patent data available for this compound.