CID 69084

Isatin-3-oxime

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

C1=CC=C2C(=C1)C(=C(N2)O)N=O

InChI

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

InChIKey

XXIJFHJUUXTXIX-UHFFFAOYSA-N

Compound name

3-nitroso-1H-indol-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 230
Patents: 162.04292 Da
Monoisotopic Mass: 2.0
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]+	163.05020	127.3
[M+Na]+	185.03214	138.3
[M-H]-	161.03564	130.5
[M+NH4]+	180.07674	149.0
[M+K]+	201.00608	135.2
[M+H-H2O]+	145.04018	121.5
[M+HCOO]-	207.04112	153.2
[M+CH3COO]-	221.05677	175.8
[M+Na-2H]-	183.01759	136.4
[M]+	162.04237	128.8
[M]-	162.04347	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe