CID 2775320

256353-38-5

Structural Information

Molecular Formula
C13H10F3NO2S
SMILES
COC(=O)C1=C(C(=C(S1)C(F)(F)F)C2=CC=CC=C2)N
InChI
InChI=1S/C13H10F3NO2S/c1-19-12(18)10-9(17)8(7-5-3-2-4-6-7)11(20-10)13(14,15)16/h2-6H,17H2,1H3
InChIKey
FYUVISRLFPIWPP-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

301.03842 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04570 162.3
[M+Na]+ 324.02764 171.9
[M-H]- 300.03114 165.7
[M+NH4]+ 319.07224 179.6
[M+K]+ 340.00158 167.3
[M+H-H2O]+ 284.03568 153.7
[M+HCOO]- 346.03662 177.9
[M+CH3COO]- 360.05227 201.6
[M+Na-2H]- 322.01309 161.1
[M]+ 301.03787 161.4
[M]- 301.03897 161.4
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

patents stripe