CID 470497

Chembl339065

Structural Information

Molecular Formula
C17H14ClN3OS
SMILES
CC(=O)NC1=CC(=NC(=N1)SCC2=CC3=CC=CC=C3C=C2)Cl
InChI
InChI=1S/C17H14ClN3OS/c1-11(22)19-16-9-15(18)20-17(21-16)23-10-12-6-7-13-4-2-3-5-14(13)8-12/h2-9H,10H2,1H3,(H,19,20,21,22)
InChIKey
PTPPSIVNYPXJDH-UHFFFAOYSA-N
Compound name
N-[6-chloro-2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.0546 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06188 175.0
[M+Na]+ 366.04382 184.6
[M-H]- 342.04732 180.0
[M+NH4]+ 361.08842 188.0
[M+K]+ 382.01776 177.1
[M+H-H2O]+ 326.05186 166.6
[M+HCOO]- 388.05280 186.3
[M+CH3COO]- 402.06845 185.4
[M+Na-2H]- 364.02927 179.2
[M]+ 343.05405 179.8
[M]- 343.05515 179.8
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.