CID 613091

Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₂FNO₂S

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)F)N

InChI

InChI=1S/C13H12FNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3

InChIKey

CJMZLCRLBNZJQR-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5733
Patents: 265.05728 Da
Monoisotopic Mass: 3.8
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]+	266.064556	157.0
[M+Na]+	288.046498	166.2
[M-H]-	264.050004	163.0
[M+NH4]+	283.091103	175.8
[M+K]+	304.020438	161.9
[M+H-H2O]+	248.054540	149.7
[M+HCOO]-	310.055481	176.3
[M+CH3COO]-	324.071131	196.4
[M+Na-2H]-	286.031946	155.9
[M]+	265.05673142	158.9
[M]-	265.05782858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe