CID 451885

Thymidine, 3'-(o-phenyl carbonothioate)

Structural Information

Molecular Formula
C17H18N2O6S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OC(=S)OC3=CC=CC=C3
InChI
InChI=1S/C17H18N2O6S/c1-10-8-19(16(22)18-15(10)21)14-7-12(13(9-20)24-14)25-17(26)23-11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,22)/t12-,13+,14+/m0/s1
InChIKey
ADBKNHRMMFIKJX-BFHYXJOUSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-phenoxycarbothioyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

378.08856 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09584 185.0
[M+Na]+ 401.07778 193.1
[M-H]- 377.08128 191.2
[M+NH4]+ 396.12238 193.9
[M+K]+ 417.05172 189.2
[M+H-H2O]+ 361.08582 177.1
[M+HCOO]- 423.08676 197.1
[M+CH3COO]- 437.10241 208.4
[M+Na-2H]- 399.06323 182.5
[M]+ 378.08801 188.5
[M]- 378.08911 188.5
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