CID 5271917

2-amino-3-(4-chloroanilino)-7,8-dihydro-6h-cyclopenta[[?]:[?]]thieno[[?]]pyrimidin-1-one

Structural Information

Molecular Formula
C15H13ClN4OS
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)NC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C15H13ClN4OS/c16-8-4-6-9(7-5-8)18-15-19-13-12(14(21)20(15)17)10-2-1-3-11(10)22-13/h4-7H,1-3,17H2,(H,18,19)
InChIKey
MMTZOAUWVFOQAR-UHFFFAOYSA-N
Compound name
11-amino-10-(4-chloroanilino)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.04987 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05715 172.6
[M+Na]+ 355.03909 185.8
[M-H]- 331.04259 180.1
[M+NH4]+ 350.08369 191.1
[M+K]+ 371.01303 178.5
[M+H-H2O]+ 315.04713 166.6
[M+HCOO]- 377.04807 187.7
[M+CH3COO]- 391.06372 185.1
[M+Na-2H]- 353.02454 174.5
[M]+ 332.04932 178.0
[M]- 332.05042 178.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.