CID 73506215

Methyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C7H6F3NO2S
SMILES
COC(=O)C1=C(SC(=C1)C(F)(F)F)N
InChI
InChI=1S/C7H6F3NO2S/c1-13-6(12)3-2-4(7(8,9)10)14-5(3)11/h2H,11H2,1H3
InChIKey
MSQHQPBPNPSKLW-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.00714 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.014416 140.8
[M+Na]+ 247.996358 150.5
[M-H]- 223.999864 141.0
[M+NH4]+ 243.040963 161.1
[M+K]+ 263.970298 147.9
[M+H-H2O]+ 208.004400 133.4
[M+HCOO]- 270.005341 156.6
[M+CH3COO]- 284.020991 186.9
[M+Na-2H]- 245.981806 140.6
[M]+ 225.00659142 139.3
[M]- 225.00768858 139.3
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

No patent data available for this compound.