CID 470505

Ethyl 6-amino-2-(2-naphthylmethylsulfanyl)pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C18H17N3O2S
SMILES
CCOC(=O)C1=CC(=NC(=N1)SCC2=CC3=CC=CC=C3C=C2)N
InChI
InChI=1S/C18H17N3O2S/c1-2-23-17(22)15-10-16(19)21-18(20-15)24-11-12-7-8-13-5-3-4-6-14(13)9-12/h3-10H,2,11H2,1H3,(H2,19,20,21)
InChIKey
YNYKHNHEVQJZNY-UHFFFAOYSA-N
Compound name
ethyl 6-amino-2-(naphthalen-2-ylmethylsulfanyl)pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

339.10416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11144 178.0
[M+Na]+ 362.09338 186.3
[M-H]- 338.09688 182.5
[M+NH4]+ 357.13798 189.9
[M+K]+ 378.06732 180.1
[M+H-H2O]+ 322.10142 168.6
[M+HCOO]- 384.10236 193.1
[M+CH3COO]- 398.11801 187.9
[M+Na-2H]- 360.07883 181.3
[M]+ 339.10361 181.4
[M]- 339.10471 181.4
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