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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.