CID 1916699

3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

Structural Information

Molecular Formula
C17H15N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=C(C(=NC3=C2C(=C(S3)C(=O)N)N)N)C#N
InChI
InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
InChIKey
UOPQHPBCVYHSFF-UHFFFAOYSA-N
Compound name
3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

353.09464 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10192 192.3
[M+Na]+ 376.08386 204.0
[M-H]- 352.08736 197.1
[M+NH4]+ 371.12846 204.5
[M+K]+ 392.05780 197.3
[M+H-H2O]+ 336.09190 178.0
[M+HCOO]- 398.09284 207.5
[M+CH3COO]- 412.10849 200.9
[M+Na-2H]- 374.06931 190.5
[M]+ 353.09409 189.3
[M]- 353.09519 189.3
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