CID 93326

3-methylamino-4-nitrophenoxyethanol

Structural Information

Molecular Formula
C9H12N2O4
SMILES
CNC1=C(C=CC(=C1)OCCO)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O4/c1-10-8-6-7(15-5-4-12)2-3-9(8)11(13)14/h2-3,6,10,12H,4-5H2,1H3
InChIKey
IUTYXFLUCZMDMM-UHFFFAOYSA-N
Compound name
2-[3-(methylamino)-4-nitrophenoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

3050
Patents

212.07971 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.08699 142.1
[M+Na]+ 235.06893 148.6
[M-H]- 211.07243 144.7
[M+NH4]+ 230.11353 159.2
[M+K]+ 251.04287 143.0
[M+H-H2O]+ 195.07697 140.5
[M+HCOO]- 257.07791 167.8
[M+CH3COO]- 271.09356 181.1
[M+Na-2H]- 233.05438 149.9
[M]+ 212.07916 141.8
[M]- 212.08026 141.8
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

patents stripe