CID 3011746

2-thiocytidine

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
C1=CN(C(=S)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1
InChIKey
RHFUOMFWUGWKKO-XVFCMESISA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

18577
Patents

259.06268 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06996 155.4
[M+Na]+ 282.05190 164.5
[M-H]- 258.05540 156.8
[M+NH4]+ 277.09650 168.5
[M+K]+ 298.02584 160.5
[M+H-H2O]+ 242.05994 149.1
[M+HCOO]- 304.06088 167.6
[M+CH3COO]- 318.07653 188.1
[M+Na-2H]- 280.03735 154.1
[M]+ 259.06213 154.4
[M]- 259.06323 154.4
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