CID 21455599

6-(trifluoromethyl)-1h-indazole

Structural Information

Molecular Formula

C₈H₅F₃N₂

SMILES

C1=CC2=C(C=C1C(F)(F)F)NN=C2

InChI

InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5-4-12-13-7(5)3-6/h1-4H,(H,12,13)

InChIKey

PFAFARJWFBPNIN-UHFFFAOYSA-N

Compound name

6-(trifluoromethyl)-1H-indazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 81
Patents: 186.04048 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]+	187.047756	132.2
[M+Na]+	209.029698	143.7
[M-H]-	185.033204	129.7
[M+NH4]+	204.074303	151.8
[M+K]+	225.003638	139.1
[M+H-H2O]+	169.037740	123.5
[M+HCOO]-	231.038681	150.3
[M+CH3COO]-	245.054331	177.3
[M+Na-2H]-	207.015146	140.2
[M]+	186.03993142	128.4
[M]-	186.04102858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe