CID 73506215

1574635-45-2

Structural Information

Molecular Formula

C₇H₆F₃NO₂S

SMILES

COC(=O)C1=C(SC(=C1)C(F)(F)F)N

InChI

InChI=1S/C7H6F3NO2S/c1-13-6(12)3-2-4(7(8,9)10)14-5(3)11/h2H,11H2,1H3

InChIKey

MSQHQPBPNPSKLW-UHFFFAOYSA-N

Compound name

methyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.00714 Da
Monoisotopic Mass: 2.6
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]+	226.01442	140.8
[M+Na]+	247.99636	150.5
[M-H]-	223.99986	141.0
[M+NH4]+	243.04096	161.1
[M+K]+	263.97030	147.9
[M+H-H2O]+	208.00440	133.4
[M+HCOO]-	270.00534	156.6
[M+CH3COO]-	284.02099	186.9
[M+Na-2H]-	245.98181	140.6
[M]+	225.00659	139.3
[M]-	225.00769	139.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.