CID 22496052

329978-21-4

Structural Information

Molecular Formula

C₆H₃F₃N₂S

SMILES

C1=C(N=C(S1)CC#N)C(F)(F)F

InChI

InChI=1S/C6H3F3N2S/c7-6(8,9)4-3-12-5(11-4)1-2-10/h3H,1H2

InChIKey

DEYWGGKDOKCYST-UHFFFAOYSA-N

Compound name

2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 191.9969 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]+	193.00418	133.3
[M+Na]+	214.98612	145.1
[M-H]-	190.98962	132.7
[M+NH4]+	210.03072	152.0
[M+K]+	230.96006	142.7
[M+H-H2O]+	174.99416	118.7
[M+HCOO]-	236.99510	145.5
[M+CH3COO]-	251.01075	191.6
[M+Na-2H]-	212.97157	135.5
[M]+	191.99635	127.1
[M]-	191.99745	127.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe