CID 5481516

[(2s)-2-[(4-amino-2-oxo-pyrimidin-1-yl)methoxy]-2-sulfanyl-ethyl] butanoate

Structural Information

Molecular Formula
C11H17N3O4S
SMILES
CCCC(=O)OC[C@@H](OCN1C=CC(=NC1=O)N)S
InChI
InChI=1S/C11H17N3O4S/c1-2-3-9(15)17-6-10(19)18-7-14-5-4-8(12)13-11(14)16/h4-5,10,19H,2-3,6-7H2,1H3,(H2,12,13,16)/t10-/m0/s1
InChIKey
ZNNBIZBYZVQHQJ-JTQLQIEISA-N
Compound name
[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.09396 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10124 162.8
[M+Na]+ 310.08318 169.9
[M-H]- 286.08668 163.3
[M+NH4]+ 305.12778 175.8
[M+K]+ 326.05712 167.5
[M+H-H2O]+ 270.09122 154.6
[M+HCOO]- 332.09216 178.4
[M+CH3COO]- 346.10781 200.7
[M+Na-2H]- 308.06863 162.9
[M]+ 287.09341 168.5
[M]- 287.09451 168.5
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.