CID 9571241

Nsc627859

Structural Information

Molecular Formula
C12H17N5O6S
SMILES
C/C(=N\NC(=S)N)/C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)O
InChI
InChI=1S/C12H17N5O6S/c1-4(15-16-11(13)24)5-2-17(12(22)14-9(5)21)10-8(20)7(19)6(3-18)23-10/h2,6-8,10,18-20H,3H2,1H3,(H3,13,16,24)(H,14,21,22)/b15-4+/t6-,7-,8-,10-/m0/s1
InChIKey
OFFPVSPILCYGFA-JLBVOOHESA-N
Compound name
[(E)-1-[1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.08997 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09725 180.2
[M+Na]+ 382.07919 186.2
[M-H]- 358.08269 181.5
[M+NH4]+ 377.12379 188.1
[M+K]+ 398.05313 182.5
[M+H-H2O]+ 342.08723 172.7
[M+HCOO]- 404.08817 192.0
[M+CH3COO]- 418.10382 213.7
[M+Na-2H]- 380.06464 177.0
[M]+ 359.08942 178.4
[M]- 359.09052 178.4
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.