CID 492755

Schembl6646386

Structural Information

Molecular Formula
C15H13ClN4S
SMILES
CC(C1=NC=CC2=CC=CC=C21)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C15H13ClN4S/c1-9(21-15-19-12(16)8-13(17)20-15)14-11-5-3-2-4-10(11)6-7-18-14/h2-9H,1H3,(H2,17,19,20)
InChIKey
HGMKPTMIKYAQRC-UHFFFAOYSA-N
Compound name
6-chloro-2-(1-isoquinolin-1-ylethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

316.05493 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06221 167.7
[M+Na]+ 339.04415 178.1
[M-H]- 315.04765 171.1
[M+NH4]+ 334.08875 180.3
[M+K]+ 355.01809 170.3
[M+H-H2O]+ 299.05219 159.1
[M+HCOO]- 361.05313 177.3
[M+CH3COO]- 375.06878 178.1
[M+Na-2H]- 337.02960 171.9
[M]+ 316.05438 170.7
[M]- 316.05548 170.7
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