CID 470491

Chembl126162

Structural Information

Molecular Formula
C14H16ClN3OS
SMILES
C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)NCCCO
InChI
InChI=1S/C14H16ClN3OS/c15-12-9-13(16-7-4-8-19)18-14(17-12)20-10-11-5-2-1-3-6-11/h1-3,5-6,9,19H,4,7-8,10H2,(H,16,17,18)
InChIKey
OFFUCUVKQBHZEU-UHFFFAOYSA-N
Compound name
3-[(2-benzylsulfanyl-6-chloropyrimidin-4-yl)amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.07025 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07753 165.8
[M+Na]+ 332.05947 173.9
[M-H]- 308.06297 168.4
[M+NH4]+ 327.10407 178.5
[M+K]+ 348.03341 166.6
[M+H-H2O]+ 292.06751 157.8
[M+HCOO]- 354.06845 177.7
[M+CH3COO]- 368.08410 201.3
[M+Na-2H]- 330.04492 169.4
[M]+ 309.06970 169.6
[M]- 309.07080 169.6
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.