CID 789541

Methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CC1=C(C2=C(N=C1C)SC(=C2N)C(=O)OC)C
InChI
InChI=1S/C12H14N2O2S/c1-5-6(2)8-9(13)10(12(15)16-4)17-11(8)14-7(5)3/h13H2,1-4H3
InChIKey
DNCHEHSKQMFCER-UHFFFAOYSA-N
Compound name
methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

250.0776 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 154.0
[M+Na]+ 273.06682 166.3
[M-H]- 249.07032 158.7
[M+NH4]+ 268.11142 174.2
[M+K]+ 289.04076 162.5
[M+H-H2O]+ 233.07486 148.5
[M+HCOO]- 295.07580 173.0
[M+CH3COO]- 309.09145 197.4
[M+Na-2H]- 271.05227 154.3
[M]+ 250.07705 160.7
[M]- 250.07815 160.7
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