CID 492815

Schembl6639325

Structural Information

Molecular Formula
C13H10ClN3OS
SMILES
C1=CC=C2C(=C1)C=C(O2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C13H10ClN3OS/c14-11-6-12(15)17-13(16-11)19-7-9-5-8-3-1-2-4-10(8)18-9/h1-6H,7H2,(H2,15,16,17)
InChIKey
WFTXDZRSIFDCTL-UHFFFAOYSA-N
Compound name
2-(1-benzofuran-2-ylmethylsulfanyl)-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

291.02332 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.03060 161.3
[M+Na]+ 314.01254 174.3
[M-H]- 290.01604 167.9
[M+NH4]+ 309.05714 177.4
[M+K]+ 329.98648 168.4
[M+H-H2O]+ 274.02058 154.4
[M+HCOO]- 336.02152 175.7
[M+CH3COO]- 350.03717 174.3
[M+Na-2H]- 311.99799 165.7
[M]+ 291.02277 168.0
[M]- 291.02387 168.0
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