CID 170454321

(2s)-2-(4-amino-2-oxopyrimidin-1-yl)-2-[(1r)-2-hydroxy-1-sulfanylethoxy]acetaldehyde

Structural Information

Molecular Formula
C8H11N3O4S
SMILES
C1=CN(C(=O)N=C1N)[C@H](C=O)O[C@@H](CO)S
InChI
InChI=1S/C8H11N3O4S/c9-5-1-2-11(8(14)10-5)6(3-12)15-7(16)4-13/h1-3,6-7,13,16H,4H2,(H2,9,10,14)/t6-,7+/m0/s1
InChIKey
CHIGMRZDCSSPLE-NKWVEPMBSA-N
Compound name
(2S)-2-(4-amino-2-oxopyrimidin-1-yl)-2-[(1R)-2-hydroxy-1-sulfanylethoxy]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.04703 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.054306 149.8
[M+Na]+ 268.036248 157.7
[M-H]- 244.039754 149.4
[M+NH4]+ 263.080853 163.7
[M+K]+ 284.010188 155.0
[M+H-H2O]+ 228.044290 142.4
[M+HCOO]- 290.045231 164.8
[M+CH3COO]- 304.060881 190.1
[M+Na-2H]- 266.021696 150.8
[M]+ 245.04648142 152.6
[M]- 245.04757858 152.6
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.