CID 222666

776-53-4

Structural Information

Molecular Formula
C8H11N3O2S
SMILES
CCOC(=O)C1=CN=C(N=C1N)SC
InChI
InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKey
QINRQIZOBCQKAZ-UHFFFAOYSA-N
Compound name
ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

327
Patents

213.0572 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.064476 144.3
[M+Na]+ 236.046418 153.3
[M-H]- 212.049924 145.4
[M+NH4]+ 231.091023 160.8
[M+K]+ 252.020358 150.5
[M+H-H2O]+ 196.054460 137.0
[M+HCOO]- 258.055401 161.3
[M+CH3COO]- 272.071051 187.3
[M+Na-2H]- 234.031866 146.6
[M]+ 213.05665142 147.4
[M]- 213.05774858 147.4
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