CID 226118

2-nitro-1-phenyl-1-propanol

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CC(C(C1=CC=CC=C1)O)[N+](=O)[O-]

InChI

InChI=1S/C9H11NO3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7,9,11H,1H3

InChIKey

JGYVPZIKTZGAAD-UHFFFAOYSA-N

Compound name

2-nitro-1-phenylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 64
Patents: 181.0739 Da
Monoisotopic Mass: 1.3
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]+	182.081176	137.0
[M+Na]+	204.063118	142.3
[M-H]-	180.066624	139.2
[M+NH4]+	199.107723	155.1
[M+K]+	220.037058	137.2
[M+H-H2O]+	164.071160	136.0
[M+HCOO]-	226.072101	159.6
[M+CH3COO]-	240.087751	173.4
[M+Na-2H]-	202.048566	143.0
[M]+	181.07335142	134.1
[M]-	181.07444858	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe