CID 122830

4-amino-2-(benzylthio)-6-chloropyrimidine

Structural Information

Molecular Formula
C11H10ClN3S
SMILES
C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C11H10ClN3S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15)
InChIKey
LGTXUPUULSWTNA-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

42
Patents

251.0284 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.03568 150.5
[M+Na]+ 274.01762 160.7
[M-H]- 250.02112 154.5
[M+NH4]+ 269.06222 166.2
[M+K]+ 289.99156 153.9
[M+H-H2O]+ 234.02566 143.1
[M+HCOO]- 296.02660 164.0
[M+CH3COO]- 310.04225 162.6
[M+Na-2H]- 272.00307 154.8
[M]+ 251.02785 152.8
[M]- 251.02895 152.8
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