CID 3077846

135718-67-1

Structural Information

Molecular Formula
C17H19N3S2
SMILES
CSC1=NC2=C(C(N1N)C3=CC=CC=C3)C4=C(S2)CCCC4
InChI
InChI=1S/C17H19N3S2/c1-21-17-19-16-14(12-9-5-6-10-13(12)22-16)15(20(17)18)11-7-3-2-4-8-11/h2-4,7-8,15H,5-6,9-10,18H2,1H3
InChIKey
KRYYTWWDSXXZPL-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-4-phenyl-5,6,7,8-tetrahydro-4H-[1]benzothiolo[2,3-d]pyrimidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.10205 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10933 169.8
[M+Na]+ 352.09127 179.1
[M-H]- 328.09477 174.6
[M+NH4]+ 347.13587 186.0
[M+K]+ 368.06521 171.8
[M+H-H2O]+ 312.09931 163.3
[M+HCOO]- 374.10025 177.4
[M+CH3COO]- 388.11590 179.8
[M+Na-2H]- 350.07672 170.3
[M]+ 329.10150 169.3
[M]- 329.10260 169.3
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.