CID 49886242

591234-14-9

Structural Information

Molecular Formula

C₅H₃F₃N₂O

SMILES

C1=C(NN=C1C=O)C(F)(F)F

InChI

InChI=1S/C5H3F3N2O/c6-5(7,8)4-1-3(2-11)9-10-4/h1-2H,(H,9,10)

InChIKey

ILVBFKAVWNSXGZ-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-1H-pyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 164.01974 Da
Monoisotopic Mass: 0.9
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]+	165.027016	126.2
[M+Na]+	187.008958	136.6
[M-H]-	163.012464	122.5
[M+NH4]+	182.053563	145.4
[M+K]+	202.982898	133.9
[M+H-H2O]+	147.017000	117.9
[M+HCOO]-	209.017941	144.3
[M+CH3COO]-	223.033591	172.2
[M+Na-2H]-	184.994406	131.9
[M]+	164.01919142	121.5
[M]-	164.02028858	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe