CID 165984324

2892260-32-9

Structural Information

Molecular Formula

C₆H₆F₃N₅O

SMILES

C1CN2C(=NN=C2C(F)(F)F)CN1N=O

InChI

InChI=1S/C6H6F3N5O/c7-6(8,9)5-11-10-4-3-13(12-15)1-2-14(4)5/h1-3H2

InChIKey

HPLUAAVIJHAQQZ-UHFFFAOYSA-N

Compound name

7-nitroso-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 221.05244 Da
Monoisotopic Mass: -0.1
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]+	222.05972	142.8
[M+Na]+	244.04166	150.1
[M+NH4]+	239.08626	146.8
[M+K]+	260.01560	148.5
[M-H]-	220.04516	137.6
[M+Na-2H]-	242.02711	145.0
[M]+	221.05189	141.7
[M]-	221.05299	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe