CID 69267

3-nitrobenzyl alcohol

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2

InChIKey

CWNPOQFCIIFQDM-UHFFFAOYSA-N

Compound name

(3-nitrophenyl)methanol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 57
References: 5246
Patents: 153.04259 Da
Monoisotopic Mass: 1.2
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]+	154.04987	127.2
[M+Na]+	176.03181	134.8
[M-H]-	152.03531	130.0
[M+NH4]+	171.07641	146.9
[M+K]+	192.00575	129.3
[M+H-H2O]+	136.03985	126.6
[M+HCOO]-	198.04079	152.4
[M+CH3COO]-	212.05644	166.9
[M+Na-2H]-	174.01726	136.1
[M]+	153.04204	125.3
[M]-	153.04314	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe