CID 34036

4588-51-6

Structural Information

Molecular Formula

C₆H₆F₃NO₂

SMILES

CC(=O)OC(C)(C#N)C(F)(F)F

InChI

InChI=1S/C6H6F3NO2/c1-4(11)12-5(2,3-10)6(7,8)9/h1-2H3

InChIKey

SYJSGYHJKLGFQT-UHFFFAOYSA-N

Compound name

(2-cyano-1,1,1-trifluoropropan-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 181.03506 Da
Monoisotopic Mass: 1.2
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]+	182.04234	131.0
[M+Na]+	204.02428	140.5
[M-H]-	180.02778	128.6
[M+NH4]+	199.06888	149.0
[M+K]+	219.99822	140.9
[M+H-H2O]+	164.03232	118.4
[M+HCOO]-	226.03326	145.6
[M+CH3COO]-	240.04891	192.3
[M+Na-2H]-	202.00973	136.4
[M]+	181.03451	124.0
[M]-	181.03561	124.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe