CID 5463795

92952-81-3

Structural Information

Molecular Formula
C9H12N2O4
SMILES
C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO
InChI
InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2
InChIKey
VTXBLQLZQLHDIL-UHFFFAOYSA-N
Compound name
4-(3-hydroxypropylamino)-3-nitrophenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5311
Patents

212.07971 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.08699 141.9
[M+Na]+ 235.06893 147.9
[M-H]- 211.07243 143.1
[M+NH4]+ 230.11353 158.2
[M+K]+ 251.04287 141.4
[M+H-H2O]+ 195.07697 140.4
[M+HCOO]- 257.07791 166.0
[M+CH3COO]- 271.09356 178.4
[M+Na-2H]- 233.05438 149.2
[M]+ 212.07916 139.7
[M]- 212.08026 139.7
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