CID 57440995

1414962-92-7

Structural Information

Molecular Formula

C₆H₅F₃N₂O

SMILES

CN1C(=CC(=N1)C(F)(F)F)C=O

InChI

InChI=1S/C6H5F3N2O/c1-11-4(3-12)2-5(10-11)6(7,8)9/h2-3H,1H3

InChIKey

CADUHCIARDLTEA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 178.0354 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]+	179.042676	129.8
[M+Na]+	201.024618	141.1
[M-H]-	177.028124	127.8
[M+NH4]+	196.069223	149.5
[M+K]+	216.998558	139.1
[M+H-H2O]+	161.032660	121.4
[M+HCOO]-	223.033601	149.1
[M+CH3COO]-	237.049251	179.1
[M+Na-2H]-	199.010066	134.8
[M]+	178.03485142	127.7
[M]-	178.03594858	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe