CID 470481

Chembl331223

Structural Information

Molecular Formula
C12H12ClN3S
SMILES
C1=CC=C(C=C1)CCSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H12ClN3S/c13-10-8-11(14)16-12(15-10)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,14,15,16)
InChIKey
OOASUQXZIUSMMR-UHFFFAOYSA-N
Compound name
6-chloro-2-(2-phenylethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.04404 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.05132 154.9
[M+Na]+ 288.03326 164.6
[M-H]- 264.03676 158.7
[M+NH4]+ 283.07786 169.9
[M+K]+ 304.00720 157.6
[M+H-H2O]+ 248.04130 147.2
[M+HCOO]- 310.04224 168.0
[M+CH3COO]- 324.05789 166.5
[M+Na-2H]- 286.01871 158.6
[M]+ 265.04349 157.4
[M]- 265.04459 157.4
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

No patent data available for this compound.