CID 451832

Thymidine, 3'-o-ethyl-

Structural Information

Molecular Formula
C12H18N2O5
SMILES
CCO[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C12H18N2O5/c1-3-18-8-4-10(19-9(8)6-15)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)/t8-,9+,10+/m0/s1
InChIKey
KXGTYHLMWACQAG-IVZWLZJFSA-N
Compound name
1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

270.12158 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.12886 158.5
[M+Na]+ 293.11080 167.6
[M-H]- 269.11430 161.3
[M+NH4]+ 288.15540 171.8
[M+K]+ 309.08474 165.2
[M+H-H2O]+ 253.11884 151.2
[M+HCOO]- 315.11978 176.1
[M+CH3COO]- 329.13543 192.4
[M+Na-2H]- 291.09625 159.4
[M]+ 270.12103 160.5
[M]- 270.12213 160.5
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