CID 49788563

Tert-butyl 4-chloro-5,6-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(8h)-carboxylate

Structural Information

Molecular Formula
C14H16ClN3O2S
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)SC3=C2C(=NC=N3)Cl
InChI
InChI=1S/C14H16ClN3O2S/c1-14(2,3)20-13(19)18-5-4-8-9(6-18)21-12-10(8)11(15)16-7-17-12/h7H,4-6H2,1-3H3
InChIKey
GIBDUINSURSICA-UHFFFAOYSA-N
Compound name
tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

325.0652 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07248 174.3
[M+Na]+ 348.05442 185.3
[M-H]- 324.05792 176.4
[M+NH4]+ 343.09902 190.5
[M+K]+ 364.02836 180.5
[M+H-H2O]+ 308.06246 168.0
[M+HCOO]- 370.06340 180.7
[M+CH3COO]- 384.07905 185.1
[M+Na-2H]- 346.03987 176.7
[M]+ 325.06465 180.8
[M]- 325.06575 180.8
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

patents stripe