CID 451837

Thymidine, 3'-thio-, 3'-cyanate

Structural Information

Molecular Formula
C11H13N3O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)SC#N
InChI
InChI=1S/C11H13N3O4S/c1-6-3-14(11(17)13-10(6)16)9-2-8(19-5-12)7(4-15)18-9/h3,7-9,15H,2,4H2,1H3,(H,13,16,17)/t7-,8+,9-/m1/s1
InChIKey
XOIJFPHQOPQRER-HRDYMLBCSA-N
Compound name
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

283.06268 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06996 161.6
[M+Na]+ 306.05190 173.0
[M-H]- 282.05540 163.9
[M+NH4]+ 301.09650 173.5
[M+K]+ 322.02584 169.4
[M+H-H2O]+ 266.05994 148.2
[M+HCOO]- 328.06088 171.5
[M+CH3COO]- 342.07653 203.2
[M+Na-2H]- 304.03735 160.3
[M]+ 283.06213 158.5
[M]- 283.06323 158.5
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