CID 72249

3'-chloro-3'-deoxythymidine

Structural Information

Molecular Formula
C10H13ClN2O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)Cl
InChI
InChI=1S/C10H13ClN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
InChIKey
KQVJDKGDGLWBQT-XLPZGREQSA-N
Compound name
1-[(2R,4S,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

260.0564 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06368 153.4
[M+Na]+ 283.04562 164.3
[M-H]- 259.04912 156.4
[M+NH4]+ 278.09022 168.1
[M+K]+ 299.01956 160.1
[M+H-H2O]+ 243.05366 147.2
[M+HCOO]- 305.05460 166.8
[M+CH3COO]- 319.07025 187.8
[M+Na-2H]- 281.03107 154.7
[M]+ 260.05585 155.1
[M]- 260.05695 155.1
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