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 171.7
[M+Na]+ 355.09005 174.6
[M-H]- 331.09355 175.3
[M+NH4]+ 350.13465 181.9
[M+K]+ 371.06399 168.0
[M+H-H2O]+ 315.09809 167.7
[M+HCOO]- 377.09903 193.2
[M+CH3COO]- 391.11468 200.6
[M+Na-2H]- 353.07550 176.1
[M]+ 332.10028 170.1
[M]- 332.10138 170.1
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.