CID 67844

S-ethyl trifluorothioacetate

Structural Information

Molecular Formula

SMILES

CCSC(=O)C(F)(F)F

InChI

InChI=1S/C4H5F3OS/c1-2-9-3(8)4(5,6)7/h2H2,1H3

InChIKey

VGGUKFAVHPGNBF-UHFFFAOYSA-N

Compound name

S-ethyl 2,2,2-trifluoroethanethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 554
Patents: 158.00133 Da
Monoisotopic Mass: 2.1
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]+	159.00861	124.5
[M+Na]+	180.99055	133.1
[M-H]-	156.99405	121.5
[M+NH4]+	176.03515	146.0
[M+K]+	196.96449	131.9
[M+H-H2O]+	140.99859	117.8
[M+HCOO]-	202.99953	138.2
[M+CH3COO]-	217.01518	174.2
[M+Na-2H]-	178.97600	126.8
[M]+	158.00078	122.9
[M]-	158.00188	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe