CID 2759752

Methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₈FNO₂S

SMILES

COC(=O)C1=C(C2=C(C=CC=C2S1)F)N

InChI

InChI=1S/C10H8FNO2S/c1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h2-4H,12H2,1H3

InChIKey

WOWVQQVKSSAEDP-UHFFFAOYSA-N

Compound name

methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 225.02597 Da
Monoisotopic Mass: 3.1
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]+	226.033246	143.2
[M+Na]+	248.015188	154.7
[M-H]-	224.018694	147.5
[M+NH4]+	243.059793	165.1
[M+K]+	263.989128	151.0
[M+H-H2O]+	208.023230	137.4
[M+HCOO]-	270.024171	163.3
[M+CH3COO]-	284.039821	189.0
[M+Na-2H]-	246.000636	145.4
[M]+	225.02542142	146.9
[M]-	225.02651858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe