CID 16076206

Chembl240204

Structural Information

Molecular Formula
C17H18ClN3S
SMILES
CCC1=C(C(=NC=N1)NC(C)C2=C(C3=CC=CC=C3S2)C)Cl
InChI
InChI=1S/C17H18ClN3S/c1-4-13-15(18)17(20-9-19-13)21-11(3)16-10(2)12-7-5-6-8-14(12)22-16/h5-9,11H,4H2,1-3H3,(H,19,20,21)
InChIKey
YPHINIOBFXDVIR-UHFFFAOYSA-N
Compound name
5-chloro-6-ethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

331.091 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09828 175.5
[M+Na]+ 354.08022 187.0
[M-H]- 330.08372 181.6
[M+NH4]+ 349.12482 191.7
[M+K]+ 370.05416 179.6
[M+H-H2O]+ 314.08826 168.1
[M+HCOO]- 376.08920 188.7
[M+CH3COO]- 390.10485 187.2
[M+Na-2H]- 352.06567 176.6
[M]+ 331.09045 182.5
[M]- 331.09155 182.5
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