CID 419605

29833-90-7

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

C1=CC2=C(NC(=C2C=C1)O)N=O

InChI

InChI=1S/C8H6N2O2/c11-8-6-4-2-1-3-5(6)7(9-8)10-12/h1-4,9,11H

InChIKey

UREPLAUQAJANGR-UHFFFAOYSA-N

Compound name

3-nitroso-2H-isoindol-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 162.04292 Da
Monoisotopic Mass: 1.6
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]+	163.050196	127.3
[M+Na]+	185.032138	138.3
[M-H]-	161.035644	130.5
[M+NH4]+	180.076743	149.0
[M+K]+	201.006078	135.2
[M+H-H2O]+	145.040180	121.5
[M+HCOO]-	207.041121	153.2
[M+CH3COO]-	221.056771	175.8
[M+Na-2H]-	183.017586	136.4
[M]+	162.04237142	128.8
[M]-	162.04346858	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe