CID 11321

1-acetylisatin

Structural Information

Molecular Formula

C₁₀H₇NO₃

SMILES

CC(=O)N1C2=CC=CC=C2C(=O)C1=O

InChI

InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3

InChIKey

LPGDEHBASRKTDG-UHFFFAOYSA-N

Compound name

1-acetylindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 15
References: 100
Patents: 189.04259 Da
Monoisotopic Mass: 0.4
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]+	190.049866	135.7
[M+Na]+	212.031808	146.3
[M-H]-	188.035314	139.8
[M+NH4]+	207.076413	157.3
[M+K]+	228.005748	143.9
[M+H-H2O]+	172.039850	130.2
[M+HCOO]-	234.040791	158.1
[M+CH3COO]-	248.056441	181.9
[M+Na-2H]-	210.017256	140.0
[M]+	189.04204142	137.3
[M]-	189.04313858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe