CID 12702817

20530-38-5

Structural Information

Molecular Formula

SMILES

C(C#N)C(F)(F)F

InChI

InChI=1S/C3H2F3N/c4-3(5,6)1-2-7/h1H2

InChIKey

WDGHUZCUXKJUJQ-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 840
Patents: 109.01393 Da
Monoisotopic Mass: 1.0
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]+	110.02121	110.6
[M+Na]+	132.00315	120.9
[M-H]-	108.00665	108.4
[M+NH4]+	127.04775	131.3
[M+K]+	147.97709	120.8
[M+H-H2O]+	92.011190	98.3
[M+HCOO]-	154.01213	127.8
[M+CH3COO]-	168.02778	181.1
[M+Na-2H]-	129.98860	118.2
[M]+	109.01338	102.0
[M]-	109.01448	102.0

Literature stripe

literature stripe

Patent stripe

patents stripe