CID 7147390

4-nitro-5-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₄H₂F₃N₃O₂

SMILES

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

InChI

InChI=1S/C4H2F3N3O2/c5-4(6,7)3-2(10(11)12)1-8-9-3/h1H,(H,8,9)

InChIKey

FFTRSILXQBIOTB-UHFFFAOYSA-N

Compound name

4-nitro-5-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 141
Patents: 181.00992 Da
Monoisotopic Mass: 1.0
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]+	182.01720	125.8
[M+Na]+	203.99914	135.1
[M-H]-	180.00264	122.5
[M+NH4]+	199.04374	143.5
[M+K]+	219.97308	129.0
[M+H-H2O]+	164.00718	122.0
[M+HCOO]-	226.00812	145.2
[M+CH3COO]-	240.02377	169.1
[M+Na-2H]-	201.98459	134.3
[M]+	181.00937	118.7
[M]-	181.01047	118.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe