CID 2782392

18830-44-9

Structural Information

Molecular Formula

C₄H₅F₃O₂

SMILES

COC(=O)CC(F)(F)F

InChI

InChI=1S/C4H5F3O2/c1-9-3(8)2-4(5,6)7/h2H2,1H3

InChIKey

PMGBATZKLCISOD-UHFFFAOYSA-N

Compound name

methyl 3,3,3-trifluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1014
Patents: 142.02417 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]+	143.031446	121.4
[M+Na]+	165.013388	130.2
[M-H]-	141.016894	118.4
[M+NH4]+	160.057993	143.1
[M+K]+	180.987328	130.5
[M+H-H2O]+	125.021430	115.2
[M+HCOO]-	187.022371	140.9
[M+CH3COO]-	201.038021	172.3
[M+Na-2H]-	162.998836	127.4
[M]+	142.02362142	119.1
[M]-	142.02471858	119.1

Literature stripe

literature stripe

Patent stripe

patents stripe