CID 1818553

773-91-1

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)F)C(=O)C1=O

InChI

InChI=1S/C9H6FNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3

InChIKey

VHJRLOILUKMNEY-UHFFFAOYSA-N

Compound name

5-fluoro-1-methylindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 179.03825 Da
Monoisotopic Mass: 0.7
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]+	180.045526	131.2
[M+Na]+	202.027468	143.3
[M-H]-	178.030974	134.3
[M+NH4]+	197.072073	153.6
[M+K]+	218.001408	140.2
[M+H-H2O]+	162.035510	125.1
[M+HCOO]-	224.036451	153.5
[M+CH3COO]-	238.052101	181.3
[M+Na-2H]-	200.012916	135.9
[M]+	179.03770142	131.7
[M]-	179.03879858	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe