CID 5270713

5-aza-4'-thio-2'-deoxycytidine

Structural Information

Molecular Formula
C8H12N4O3S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=NC(=NC2=O)N)CO)O
InChI
InChI=1S/C8H12N4O3S/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1
InChIKey
HOOZQNOZVFCJNL-KVQBGUIXSA-N
Compound name
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,3,5-triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

96
Patents

244.06302 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.070296 151.0
[M+Na]+ 267.052238 160.4
[M-H]- 243.055744 151.7
[M+NH4]+ 262.096843 165.3
[M+K]+ 283.026178 155.9
[M+H-H2O]+ 227.060280 143.9
[M+HCOO]- 289.061221 164.5
[M+CH3COO]- 303.076871 186.5
[M+Na-2H]- 265.037686 150.5
[M]+ 244.06247142 149.6
[M]- 244.06356858 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe