CID 2736442

Tert-butyl chlorodifluoroacetate

Structural Information

Molecular Formula

C₆H₉ClF₂O₂

SMILES

CC(C)(C)OC(=O)C(F)(F)Cl

InChI

InChI=1S/C6H9ClF2O2/c1-5(2,3)11-4(10)6(7,8)9/h1-3H3

InChIKey

CZLHJJSAELHRSE-UHFFFAOYSA-N

Compound name

tert-butyl 2-chloro-2,2-difluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 186.02591 Da
Monoisotopic Mass: 2.5
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]+	187.03319	131.8
[M+Na]+	209.01513	141.0
[M-H]-	185.01863	130.2
[M+NH4]+	204.05973	152.9
[M+K]+	224.98907	139.4
[M+H-H2O]+	169.02317	127.7
[M+HCOO]-	231.02411	145.8
[M+CH3COO]-	245.03976	179.8
[M+Na-2H]-	207.00058	137.9
[M]+	186.02536	132.9
[M]-	186.02646	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe