CID 2775426

Methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

Structural Information

Molecular Formula
C10H6F3NO3S
SMILES
COC(=O)C1=C2C(=CS1)C(=O)C=C(N2)C(F)(F)F
InChI
InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,14H,1H3
InChIKey
TXKLKXDFQLQJJI-UHFFFAOYSA-N
Compound name
methyl 4-oxo-2-(trifluoromethyl)-1H-thieno[3,4-b]pyridine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

277.00204 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.00932 152.1
[M+Na]+ 299.99126 164.5
[M-H]- 275.99476 151.7
[M+NH4]+ 295.03586 170.3
[M+K]+ 315.96520 159.9
[M+H-H2O]+ 259.99930 144.7
[M+HCOO]- 322.00024 165.8
[M+CH3COO]- 336.01589 191.3
[M+Na-2H]- 297.97671 154.2
[M]+ 277.00149 154.0
[M]- 277.00259 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.