CID 44580911

Chembl495780

Structural Information

Molecular Formula
C17H15N3OS
SMILES
CC1=C(N=C(N=C1N)SC)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H15N3OS/c1-10-14(19-17(22-2)20-16(10)18)15(21)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,1-2H3,(H2,18,19,20)
InChIKey
LBWVMDTXVMXUPI-UHFFFAOYSA-N
Compound name
(6-amino-5-methyl-2-methylsulfanylpyrimidin-4-yl)-naphthalen-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.0936 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10088 170.8
[M+Na]+ 332.08282 180.6
[M-H]- 308.08632 175.8
[M+NH4]+ 327.12742 184.2
[M+K]+ 348.05676 174.0
[M+H-H2O]+ 292.09086 162.0
[M+HCOO]- 354.09180 186.0
[M+CH3COO]- 368.10745 181.6
[M+Na-2H]- 330.06827 173.6
[M]+ 309.09305 173.0
[M]- 309.09415 173.0
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

No patent data available for this compound.