CID 492752

Schembl6638765

Structural Information

Molecular Formula
C16H14ClN3S
SMILES
CC(C1=CC2=CC=CC=C2C=C1)SC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C16H14ClN3S/c1-10(21-16-19-14(17)9-15(18)20-16)12-7-6-11-4-2-3-5-13(11)8-12/h2-10H,1H3,(H2,18,19,20)
InChIKey
IYBRFPWVHABELQ-UHFFFAOYSA-N
Compound name
6-chloro-2-(1-naphthalen-2-ylethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

315.0597 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06698 168.0
[M+Na]+ 338.04892 178.0
[M-H]- 314.05242 172.7
[M+NH4]+ 333.09352 182.1
[M+K]+ 354.02286 170.3
[M+H-H2O]+ 298.05696 160.1
[M+HCOO]- 360.05790 178.7
[M+CH3COO]- 374.07355 178.8
[M+Na-2H]- 336.03437 171.7
[M]+ 315.05915 171.0
[M]- 315.06025 171.0
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

No patent data available for this compound.