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 156.2
[M+Na]+ 273.06682 168.6
[M+NH4]+ 268.11142 164.3
[M+K]+ 289.04076 162.8
[M-H]- 249.07032 158.2
[M+Na-2H]- 271.05227 160.0
[M]+ 250.07705 159.0
[M]- 250.07815 159.0
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

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