CID 492732

Schembl6640017

Structural Information

Molecular Formula
C13H12ClN3OS
SMILES
C1C(OC2=CC=CC=C21)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C13H12ClN3OS/c14-11-6-12(15)17-13(16-11)19-7-9-5-8-3-1-2-4-10(8)18-9/h1-4,6,9H,5,7H2,(H2,15,16,17)
InChIKey
WHUDQTLCMMJRKJ-UHFFFAOYSA-N
Compound name
6-chloro-2-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

293.03897 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.04625 162.9
[M+Na]+ 316.02819 173.7
[M-H]- 292.03169 168.7
[M+NH4]+ 311.07279 178.7
[M+K]+ 332.00213 168.4
[M+H-H2O]+ 276.03623 156.0
[M+HCOO]- 338.03717 174.5
[M+CH3COO]- 352.05282 174.8
[M+Na-2H]- 314.01364 165.5
[M]+ 293.03842 166.8
[M]- 293.03952 166.8
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