CID 11536903

886047-13-8

Structural Information

Molecular Formula
C13H14ClN3O2S
SMILES
CC1=C2C(=C(SC2=NC(=C1Cl)OC)C(=O)NC3CC3)N
InChI
InChI=1S/C13H14ClN3O2S/c1-5-7-9(15)10(11(18)16-6-3-4-6)20-13(7)17-12(19-2)8(5)14/h6H,3-4,15H2,1-2H3,(H,16,18)
InChIKey
CTEGQKDJTBWFHW-UHFFFAOYSA-N
Compound name
3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

8
Patents

311.04953 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05681 161.2
[M+Na]+ 334.03875 173.7
[M-H]- 310.04225 168.7
[M+NH4]+ 329.08335 174.2
[M+K]+ 350.01269 166.5
[M+H-H2O]+ 294.04679 155.9
[M+HCOO]- 356.04773 176.6
[M+CH3COO]- 370.06338 209.8
[M+Na-2H]- 332.02420 162.1
[M]+ 311.04898 170.2
[M]- 311.05008 170.2
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