CID 201364

Dimethyl(trifluoromethyl)malonate

Structural Information

Molecular Formula

C₆H₇F₃O₄

SMILES

COC(=O)C(C(=O)OC)C(F)(F)F

InChI

InChI=1S/C6H7F3O4/c1-12-4(10)3(5(11)13-2)6(7,8)9/h3H,1-2H3

InChIKey

ICCFDUWNCARZAE-UHFFFAOYSA-N

Compound name

dimethyl 2-(trifluoromethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 200.02965 Da
Monoisotopic Mass: 1.3
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]+	201.03693	134.3
[M+Na]+	223.01887	142.2
[M-H]-	199.02237	131.1
[M+NH4]+	218.06347	153.4
[M+K]+	238.99281	143.2
[M+H-H2O]+	183.02691	127.6
[M+HCOO]-	245.02785	151.9
[M+CH3COO]-	259.04350	182.4
[M+Na-2H]-	221.00432	137.0
[M]+	200.02910	133.6
[M]-	200.03020	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe