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]+ 333.108106 171.7
[M+Na]+ 355.090048 174.6
[M-H]- 331.093554 175.3
[M+NH4]+ 350.134653 181.9
[M+K]+ 371.063988 168.0
[M+H-H2O]+ 315.098090 167.7
[M+HCOO]- 377.099031 193.2
[M+CH3COO]- 391.114681 200.6
[M+Na-2H]- 353.075496 176.1
[M]+ 332.10028142 170.1
[M]- 332.10137858 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.