CID 1478459

128455-62-9

Structural Information

Molecular Formula

C₆H₄ClF₃N₂O

SMILES

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

InChI

InChI=1S/C6H4ClF3N2O/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h2H,1H3

InChIKey

PZOZNOVIRZSNHJ-UHFFFAOYSA-N

Compound name

5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 247
Patents: 211.99643 Da
Monoisotopic Mass: 1.6
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]+	213.00371	134.8
[M+Na]+	234.98565	147.7
[M-H]-	210.98915	132.9
[M+NH4]+	230.03025	154.2
[M+K]+	250.95959	143.7
[M+H-H2O]+	194.99369	127.0
[M+HCOO]-	256.99463	149.4
[M+CH3COO]-	271.01028	184.1
[M+Na-2H]-	232.97110	138.7
[M]+	211.99588	134.8
[M]-	211.99698	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe