CID 2799398

Maybridge1_001252

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃S

SMILES

C1CSCCN1C2=CC(=C(C=C2)[N+](=O)[O-])O

InChI

InChI=1S/C10H12N2O3S/c13-10-7-8(1-2-9(10)12(14)15)11-3-5-16-6-4-11/h1-2,7,13H,3-6H2

InChIKey

WPHUXQNQLFSVOT-UHFFFAOYSA-N

Compound name

2-nitro-5-thiomorpholin-4-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 240.05687 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	241.064146	148.2
[M+Na]+	263.046088	153.1
[M-H]-	239.049594	151.8
[M+NH4]+	258.090693	162.9
[M+K]+	279.020028	145.5
[M+H-H2O]+	223.054130	145.4
[M+HCOO]-	285.055071	162.9
[M+CH3COO]-	299.070721	180.5
[M+Na-2H]-	261.031536	152.3
[M]+	240.05632142	143.0
[M]-	240.05741858	143.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.