CID 492759

Schembl6643406

Structural Information

Molecular Formula
C15H16BrClN4S
SMILES
CC(C1=NC=CC2=C1CCCC2)SC3=NC(=C(C(=N3)Cl)Br)N
InChI
InChI=1S/C15H16BrClN4S/c1-8(22-15-20-13(17)11(16)14(18)21-15)12-10-5-3-2-4-9(10)6-7-19-12/h6-8H,2-5H2,1H3,(H2,18,20,21)
InChIKey
XSZHQFIMZBWKOV-UHFFFAOYSA-N
Compound name
5-bromo-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

3
Patents

397.99677 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00405 169.3
[M+Na]+ 420.98599 181.4
[M-H]- 396.98949 174.9
[M+NH4]+ 416.03059 183.0
[M+K]+ 436.95993 166.4
[M+H-H2O]+ 380.99403 168.0
[M+HCOO]- 442.99497 174.9
[M+CH3COO]- 457.01062 180.9
[M+Na-2H]- 418.97144 173.1
[M]+ 397.99622 188.7
[M]- 397.99732 188.7
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