CID 470483

Chembl125932

Structural Information

Molecular Formula
C15H14ClN3S
SMILES
C1CC(=CC2=CC=CC=C21)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C15H14ClN3S/c16-13-8-14(17)19-15(18-13)20-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-4,7-8H,5-6,9H2,(H2,17,18,19)
InChIKey
YCTXLNQWVNJFEH-UHFFFAOYSA-N
Compound name
6-chloro-2-(3,4-dihydronaphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

303.0597 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.06698 164.7
[M+Na]+ 326.04892 174.5
[M-H]- 302.05242 169.0
[M+NH4]+ 321.09352 179.3
[M+K]+ 342.02286 166.7
[M+H-H2O]+ 286.05696 156.8
[M+HCOO]- 348.05790 175.4
[M+CH3COO]- 362.07355 175.5
[M+Na-2H]- 324.03437 168.9
[M]+ 303.05915 166.5
[M]- 303.06025 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe