CID 2781846

306936-65-2

Structural Information

Molecular Formula

C₁₁H₇F₃N₂O

SMILES

C1=CC(=CC=C1C2=C(C=NN2)C=O)C(F)(F)F

InChI

InChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10-8(6-17)5-15-16-10/h1-6H,(H,15,16)

InChIKey

PMKPJAJMBQBTKE-UHFFFAOYSA-N

Compound name

5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 240.05104 Da
Monoisotopic Mass: 2.2
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]+	241.05832	153.9
[M+Na]+	263.04026	163.5
[M+NH4]+	258.08486	158.6
[M+K]+	279.01420	159.9
[M-H]-	239.04376	150.8
[M+Na-2H]-	261.02571	158.7
[M]+	240.05049	154.0
[M]-	240.05159	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe