CID 874714

350992-29-9

Structural Information

Molecular Formula

C₁₃H₁₂FNO₂S

SMILES

CC1=C(C(=C(S1)N)C(=O)OC)C2=CC=C(C=C2)F

InChI

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

InChIKey

KJVWDTHDCCQDFM-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
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]+	266.06456	156.6
[M+Na]+	288.04650	166.7
[M-H]-	264.05000	163.0
[M+NH4]+	283.09110	175.7
[M+K]+	304.02044	162.4
[M+H-H2O]+	248.05454	149.7
[M+HCOO]-	310.05548	175.9
[M+CH3COO]-	324.07113	197.6
[M+Na-2H]-	286.03195	154.9
[M]+	265.05673	158.9
[M]-	265.05783	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe