CID 712401

Methyl 2-amino-4-(4-fluorophenyl)-3-thiophenecarboxylate

Structural Information

Molecular Formula
C12H10FNO2S
SMILES
COC(=O)C1=C(SC=C1C2=CC=C(C=C2)F)N
InChI
InChI=1S/C12H10FNO2S/c1-16-12(15)10-9(6-17-11(10)14)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
InChIKey
DZCBSOKWTGUFCJ-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

251.04163 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.048906 152.5
[M+Na]+ 274.030848 162.1
[M-H]- 250.034354 158.6
[M+NH4]+ 269.075453 171.9
[M+K]+ 290.004788 158.1
[M+H-H2O]+ 234.038890 145.4
[M+HCOO]- 296.039831 172.1
[M+CH3COO]- 310.055481 193.4
[M+Na-2H]- 272.016296 151.9
[M]+ 251.04108142 154.0
[M]- 251.04217858 154.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe