CID 470521

Chembl123779

Structural Information

Molecular Formula
C12H12ClN3S
SMILES
CC1=CC(=CC=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H12ClN3S/c1-8-3-2-4-9(5-8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKey
MCZLKCYGCXKUNC-UHFFFAOYSA-N
Compound name
6-chloro-2-[(3-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

literature stripe

Patent stripe

patents stripe