CID 492758

Schembl6637753

Structural Information

Molecular Formula
C15H17ClN4S
SMILES
CC(C1=NC=CC2=C1CCCC2)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C15H17ClN4S/c1-9(21-15-19-12(16)8-13(17)20-15)14-11-5-3-2-4-10(11)6-7-18-14/h6-9H,2-5H2,1H3,(H2,17,19,20)
InChIKey
UMEZZAHTHNMQAX-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(5,6,7,8-tetrahydroisoquinolin-1-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

320.08624 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09352 169.7
[M+Na]+ 343.07546 178.0
[M-H]- 319.07896 172.3
[M+NH4]+ 338.12006 182.0
[M+K]+ 359.04940 170.8
[M+H-H2O]+ 303.08350 161.0
[M+HCOO]- 365.08444 176.5
[M+CH3COO]- 379.10009 179.0
[M+Na-2H]- 341.06091 171.9
[M]+ 320.08569 169.9
[M]- 320.08679 169.9
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