CID 470486

Chembl124828

Structural Information

Molecular Formula
C12H10ClN3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C12H10ClN3O2S/c13-10-4-11(14)16-12(15-10)19-5-7-1-2-8-9(3-7)18-6-17-8/h1-4H,5-6H2,(H2,14,15,16)
InChIKey
BETDGJUYCZKGGB-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

295.01822 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.025496 162.7
[M+Na]+ 318.007438 173.9
[M-H]- 294.010944 169.3
[M+NH4]+ 313.052043 176.9
[M+K]+ 333.981378 170.3
[M+H-H2O]+ 278.015480 156.0
[M+HCOO]- 340.016421 173.9
[M+CH3COO]- 354.032071 174.9
[M+Na-2H]- 315.992886 166.2
[M]+ 295.01767142 168.1
[M]- 295.01876858 168.1
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