CID 495308

Nsc649646

Structural Information

Molecular Formula
C12H15N5O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)SC3=NNN=C3
InChI
InChI=1S/C12H15N5O4S/c1-6-4-17(12(20)14-11(6)19)10-2-8(7(5-18)21-10)22-9-3-13-16-15-9/h3-4,7-8,10,18H,2,5H2,1H3,(H,13,15,16)(H,14,19,20)/t7-,8+,10-/m0/s1
InChIKey
FRHXXHFLRJJFIS-XKSSXDPKSA-N
Compound name
1-[(2S,4R,5S)-5-(hydroxymethyl)-4-(2H-triazol-4-ylsulfanyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.08447 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09175 172.4
[M+Na]+ 348.07369 182.9
[M-H]- 324.07719 174.5
[M+NH4]+ 343.11829 181.1
[M+K]+ 364.04763 177.8
[M+H-H2O]+ 308.08173 164.9
[M+HCOO]- 370.08267 182.2
[M+CH3COO]- 384.09832 181.9
[M+Na-2H]- 346.05914 168.6
[M]+ 325.08392 173.5
[M]- 325.08502 173.5
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.