CID 683024

52505-58-5

Structural Information

Molecular Formula
C16H14N2OS
SMILES
CC1=CC(=NC2=C1C(=C(S2)C(=O)C3=CC=CC=C3)N)C
InChI
InChI=1S/C16H14N2OS/c1-9-8-10(2)18-16-12(9)13(17)15(20-16)14(19)11-6-4-3-5-7-11/h3-8H,17H2,1-2H3
InChIKey
JKFYVJIMIFVKOB-UHFFFAOYSA-N
Compound name
(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

282.08267 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.08995 163.5
[M+Na]+ 305.07189 174.9
[M-H]- 281.07539 171.0
[M+NH4]+ 300.11649 181.7
[M+K]+ 321.04583 169.0
[M+H-H2O]+ 265.07993 156.6
[M+HCOO]- 327.08087 182.7
[M+CH3COO]- 341.09652 176.5
[M+Na-2H]- 303.05734 164.8
[M]+ 282.08212 167.5
[M]- 282.08322 167.5
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