CID 116619197

1-(difluoromethyl)-5-nitro-1h-indole

Structural Information

Molecular Formula

C₉H₆F₂N₂O₂

SMILES

C1=CC2=C(C=CN2C(F)F)C=C1[N+](=O)[O-]

InChI

InChI=1S/C9H6F2N2O2/c10-9(11)12-4-3-6-5-7(13(14)15)1-2-8(6)12/h1-5,9H

InChIKey

IQZYIGSIIILMET-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)-5-nitroindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.03973 Da
Monoisotopic Mass: 2.7
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]+	213.047006	136.8
[M+Na]+	235.028948	146.7
[M-H]-	211.032454	138.5
[M+NH4]+	230.073553	156.4
[M+K]+	251.002888	139.8
[M+H-H2O]+	195.036990	133.5
[M+HCOO]-	257.037931	160.2
[M+CH3COO]-	271.053581	181.0
[M+Na-2H]-	233.014396	144.3
[M]+	212.03918142	135.0
[M]-	212.04027858	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe