CID 99099

64511-86-0

Structural Information

Molecular Formula
C16H16N2O6
SMILES
C1=CC(=CC=C1C(=O)O)NCC(COC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C16H16N2O6/c19-14(9-17-12-3-1-11(2-4-12)16(20)21)10-24-15-7-5-13(6-8-15)18(22)23/h1-8,14,17,19H,9-10H2,(H,20,21)
InChIKey
COKSANTUGWXIER-UHFFFAOYSA-N
Compound name
4-[[2-hydroxy-3-(4-nitrophenoxy)propyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10083 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 173.1
[M+Na]+ 355.09005 183.7
[M+NH4]+ 350.13465 178.0
[M+K]+ 371.06399 182.2
[M-H]- 331.09355 176.1
[M+Na-2H]- 353.07550 178.4
[M]+ 332.10028 174.9
[M]- 332.10138 174.9
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.