CID 492743

Schembl6640130

Structural Information

Molecular Formula
C14H11ClN4S
SMILES
C1=CC=C2C=NC(=CC2=C1)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C14H11ClN4S/c15-12-6-13(16)19-14(18-12)20-8-11-5-9-3-1-2-4-10(9)7-17-11/h1-7H,8H2,(H2,16,18,19)
InChIKey
RIGHIDQIRPHWLF-UHFFFAOYSA-N
Compound name
6-chloro-2-(isoquinolin-3-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

302.0393 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04658 163.5
[M+Na]+ 325.02852 174.8
[M-H]- 301.03202 167.0
[M+NH4]+ 320.07312 176.8
[M+K]+ 341.00246 166.7
[M+H-H2O]+ 285.03656 155.0
[M+HCOO]- 347.03750 174.5
[M+CH3COO]- 361.05315 174.5
[M+Na-2H]- 323.01397 169.2
[M]+ 302.03875 166.7
[M]- 302.03985 166.7
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