CID 470523

Chembl125537

Structural Information

Molecular Formula
C17H14ClN3S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C17H14ClN3S/c18-15-10-16(19)21-17(20-15)22-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H2,19,20,21)
InChIKey
XGIOGTBXKQYKGG-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-phenylphenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.0597 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06698 172.3
[M+Na]+ 350.04892 182.1
[M-H]- 326.05242 179.0
[M+NH4]+ 345.09352 184.5
[M+K]+ 366.02286 173.4
[M+H-H2O]+ 310.05696 163.1
[M+HCOO]- 372.05790 185.1
[M+CH3COO]- 386.07355 182.9
[M+Na-2H]- 348.03437 175.5
[M]+ 327.05915 174.5
[M]- 327.06025 174.5
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.