CID 2775426

175203-39-1

Structural Information

Molecular Formula

C₁₀H₆F₃NO₃S

SMILES

COC(=O)C1=C2C(=CS1)C(=O)C=C(N2)C(F)(F)F

InChI

InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,14H,1H3

InChIKey

TXKLKXDFQLQJJI-UHFFFAOYSA-N

Compound name

methyl 4-oxo-2-(trifluoromethyl)-1H-thieno[3,4-b]pyridine-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 7
Patents: 277.00204 Da
Monoisotopic Mass: 2.3
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]+	278.00932	159.4
[M+Na]+	299.99126	167.8
[M+NH4]+	295.03586	163.9
[M+K]+	315.96520	163.7
[M-H]-	275.99476	154.6
[M+Na-2H]-	297.97671	160.9
[M]+	277.00149	159.2
[M]-	277.00259	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe