CID 451901

Carbocyclic-3'-deoxythymidine

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](C2)CO
InChI
InChI=1S/C11H16N2O3/c1-7-5-13(11(16)12-10(7)15)9-3-2-8(4-9)6-14/h5,8-9,14H,2-4,6H2,1H3,(H,12,15,16)/t8-,9+/m1/s1
InChIKey
RLYNPXSONXEUFO-BDAKNGLRSA-N
Compound name
1-[(1S,3R)-3-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

224.11609 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.12337 148.4
[M+Na]+ 247.10531 157.4
[M-H]- 223.10881 150.5
[M+NH4]+ 242.14991 164.8
[M+K]+ 263.07925 153.2
[M+H-H2O]+ 207.11335 141.4
[M+HCOO]- 269.11429 167.0
[M+CH3COO]- 283.12994 183.4
[M+Na-2H]- 245.09076 149.7
[M]+ 224.11554 146.2
[M]- 224.11664 146.2
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