CID 6475714

Chembl317089

Structural Information

Molecular Formula
C17H17N3S3
SMILES
CN1C/C(=C\C2=CC=CS2)/C3=C(C1)C(NC(=S)N3)C4=CC=CS4
InChI
InChI=1S/C17H17N3S3/c1-20-9-11(8-12-4-2-6-22-12)15-13(10-20)16(19-17(21)18-15)14-5-3-7-23-14/h2-8,16H,9-10H2,1H3,(H2,18,19,21)/b11-8+
InChIKey
YNDASWLZIZPTTP-DHZHZOJOSA-N
Compound name
(8E)-6-methyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.05847 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.06575 176.8
[M+Na]+ 382.04769 188.0
[M-H]- 358.05119 180.9
[M+NH4]+ 377.09229 190.9
[M+K]+ 398.02163 177.9
[M+H-H2O]+ 342.05573 172.8
[M+HCOO]- 404.05667 178.3
[M+CH3COO]- 418.07232 185.8
[M+Na-2H]- 380.03314 172.2
[M]+ 359.05792 173.9
[M]- 359.05902 173.9
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

No patent data available for this compound.