CID 489572

Chembl351998

Structural Information

Molecular Formula
C9H12N6O2S
SMILES
C1[C@@H](S[C@@H]([C@H]1N=[N+]=[N-])N2C=CC(=NC2=O)N)CO
InChI
InChI=1S/C9H12N6O2S/c10-7-1-2-15(9(17)12-7)8-6(13-14-11)3-5(4-16)18-8/h1-2,5-6,8,16H,3-4H2,(H2,10,12,17)/t5-,6+,8+/m1/s1
InChIKey
JLLDZGIYPIBFAR-CHKWXVPMSA-N
Compound name
4-amino-1-[(2S,3S,5R)-3-azido-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

268.07425 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08153 153.0
[M+Na]+ 291.06347 160.3
[M-H]- 267.06697 158.6
[M+NH4]+ 286.10807 168.0
[M+K]+ 307.03741 151.3
[M+H-H2O]+ 251.07151 148.8
[M+HCOO]- 313.07245 175.1
[M+CH3COO]- 327.08810 196.1
[M+Na-2H]- 289.04892 158.0
[M]+ 268.07370 148.7
[M]- 268.07480 148.7
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.