CID 54105165

57631-07-9

Structural Information

Molecular Formula

C₈H₄F₃N₃O₂

SMILES

C1=CC2=NNC(=C2C=C1[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C8H4F3N3O2/c9-8(10,11)7-5-3-4(14(15)16)1-2-6(5)12-13-7/h1-3H,(H,12,13)

InChIKey

NDFUTIIKIMYTNS-UHFFFAOYSA-N

Compound name

5-nitro-3-(trifluoromethyl)-2H-indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 231.02556 Da
Monoisotopic Mass: 2.3
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]+	232.03284	138.4
[M+Na]+	254.01478	149.1
[M-H]-	230.01828	136.6
[M+NH4]+	249.05938	155.4
[M+K]+	269.98872	140.9
[M+H-H2O]+	214.02282	134.3
[M+HCOO]-	276.02376	157.8
[M+CH3COO]-	290.03941	179.5
[M+Na-2H]-	252.00023	148.2
[M]+	231.02501	133.7
[M]-	231.02611	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe