CID 12325302

62366-56-7

Structural Information

Molecular Formula

C₆H₅F₃N₂O

SMILES

CN1C=CN=C1C(=O)C(F)(F)F

InChI

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

InChIKey

HZBPTKJLNVNRBB-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 178.0354 Da
Monoisotopic Mass: 1.1
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]+	179.04268	130.1
[M+Na]+	201.02462	140.2
[M-H]-	177.02812	127.8
[M+NH4]+	196.06922	149.4
[M+K]+	216.99856	138.7
[M+H-H2O]+	161.03266	121.4
[M+HCOO]-	223.03360	148.4
[M+CH3COO]-	237.04925	178.8
[M+Na-2H]-	199.01007	134.6
[M]+	178.03485	127.0
[M]-	178.03595	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe