CID 2760118

Methyl 3,3,3-trifluoro-dl-lactate

Structural Information

Molecular Formula

C₄H₅F₃O₃

SMILES

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

InChI

InChI=1S/C4H5F3O3/c1-10-3(9)2(8)4(5,6)7/h2,8H,1H3

InChIKey

ORNQCBRCAKLZDO-UHFFFAOYSA-N

Compound name

methyl 3,3,3-trifluoro-2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 158.01907 Da
Monoisotopic Mass: 0.6
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]+	159.02635	124.8
[M+Na]+	181.00829	132.9
[M-H]-	157.01179	120.3
[M+NH4]+	176.05289	144.9
[M+K]+	196.98223	133.2
[M+H-H2O]+	141.01633	118.6
[M+HCOO]-	203.01727	142.0
[M+CH3COO]-	217.03292	172.4
[M+Na-2H]-	178.99374	129.0
[M]+	158.01852	121.3
[M]-	158.01962	121.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe