CID 492754

Schembl6636269

Structural Information

Molecular Formula
C15H12BrClN4S
SMILES
CC(C1=CC2=CC=CC=C2C=N1)SC3=NC(=C(C(=N3)Cl)Br)N
InChI
InChI=1S/C15H12BrClN4S/c1-8(22-15-20-13(17)12(16)14(18)21-15)11-6-9-4-2-3-5-10(9)7-19-11/h2-8H,1H3,(H2,18,20,21)
InChIKey
MJDXSLDHQYJHAT-UHFFFAOYSA-N
Compound name
5-bromo-6-chloro-2-(1-isoquinolin-3-ylethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

393.96545 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.97273 166.5
[M+Na]+ 416.95467 180.5
[M-H]- 392.95817 172.9
[M+NH4]+ 411.99927 180.5
[M+K]+ 432.92861 165.2
[M+H-H2O]+ 376.96271 165.3
[M+HCOO]- 438.96365 174.8
[M+CH3COO]- 452.97930 179.1
[M+Na-2H]- 414.94012 172.2
[M]+ 393.96490 188.5
[M]- 393.96600 188.5
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