CID 97414

778-97-2

Structural Information

Molecular Formula
C9H13N3O2S
SMILES
CCOC(=O)C1=CN=C(N=C1N)SCC
InChI
InChI=1S/C9H13N3O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3,(H2,10,11,12)
InChIKey
ODFLPYCOQXPONS-UHFFFAOYSA-N
Compound name
ethyl 4-amino-2-ethylsulfanylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

227.07285 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08013 148.7
[M+Na]+ 250.06207 157.2
[M-H]- 226.06557 149.6
[M+NH4]+ 245.10667 164.6
[M+K]+ 266.03601 154.2
[M+H-H2O]+ 210.07011 141.2
[M+HCOO]- 272.07105 165.4
[M+CH3COO]- 286.08670 190.3
[M+Na-2H]- 248.04752 150.5
[M]+ 227.07230 152.1
[M]- 227.07340 152.1
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