CID 45120705

4-(trifluoromethyl)-1h-imidazole-5-carbaldehyde

Structural Information

Molecular Formula

C₅H₃F₃N₂O

SMILES

C1=NC(=C(N1)C(F)(F)F)C=O

InChI

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

InChIKey

QCEZWPUNPKZMOE-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-1H-imidazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 164.01974 Da
Monoisotopic Mass: 0.8
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]+	165.02702	126.2
[M+Na]+	187.00896	136.6
[M-H]-	163.01246	122.5
[M+NH4]+	182.05356	145.4
[M+K]+	202.98290	133.9
[M+H-H2O]+	147.01700	117.9
[M+HCOO]-	209.01794	144.3
[M+CH3COO]-	223.03359	172.2
[M+Na-2H]-	184.99441	131.9
[M]+	164.01919	121.5
[M]-	164.02029	121.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe