CID 470522

Chembl125142

Structural Information

Molecular Formula
C12H12ClN3S
SMILES
CC1=CC=CC=C1CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H12ClN3S/c1-8-4-2-3-5-9(8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKey
XWSGTKOTXQBHFS-UHFFFAOYSA-N
Compound name
6-chloro-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

265.04404 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.05132 155.5
[M+Na]+ 288.03326 166.0
[M-H]- 264.03676 159.6
[M+NH4]+ 283.07786 170.8
[M+K]+ 304.00720 159.0
[M+H-H2O]+ 248.04130 148.0
[M+HCOO]- 310.04224 168.5
[M+CH3COO]- 324.05789 167.4
[M+Na-2H]- 286.01871 158.4
[M]+ 265.04349 158.4
[M]- 265.04459 158.4
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.