CID 492820

Schembl6640897

Structural Information

Molecular Formula
C13H10ClN3S2
SMILES
C1=CC=C2C(=C1)C=C(S2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C13H10ClN3S2/c14-11-6-12(15)17-13(16-11)18-7-9-5-8-3-1-2-4-10(8)19-9/h1-6H,7H2,(H2,15,16,17)
InChIKey
YGDGERXTHJULBJ-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-2-ylmethylsulfanyl)-6-chloropyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

307.00046 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.00774 161.2
[M+Na]+ 329.98968 174.5
[M-H]- 305.99318 166.9
[M+NH4]+ 325.03428 178.4
[M+K]+ 345.96362 166.2
[M+H-H2O]+ 289.99772 155.4
[M+HCOO]- 351.99866 171.0
[M+CH3COO]- 366.01431 173.6
[M+Na-2H]- 327.97513 163.5
[M]+ 306.99991 167.0
[M]- 307.00101 167.0
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