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

15
Patents

265.05728 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.