CID 492776

6-chloro-2-[(4-phenyl-2-pyridyl)methylsulfanyl]pyrimidin-4-amine

Structural Information

Molecular Formula
C16H13ClN4S
SMILES
C1=CC=C(C=C1)C2=CC(=NC=C2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C16H13ClN4S/c17-14-9-15(18)21-16(20-14)22-10-13-8-12(6-7-19-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20,21)
InChIKey
LNPWUMQSHPMYCT-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-phenylpyridin-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

328.05493 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06221 171.8
[M+Na]+ 351.04415 182.1
[M-H]- 327.04765 177.3
[M+NH4]+ 346.08875 182.6
[M+K]+ 367.01809 173.3
[M+H-H2O]+ 311.05219 162.0
[M+HCOO]- 373.05313 183.6
[M+CH3COO]- 387.06878 182.1
[M+Na-2H]- 349.02960 175.6
[M]+ 328.05438 174.1
[M]- 328.05548 174.1
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

patents stripe