CID 457982

Anhydrothymidine

Structural Information

Molecular Formula
C10H12N2O4
SMILES
CC1=CN2[C@H]3C[C@H]([C@H](O3)CO)OC2=NC1=O
InChI
InChI=1S/C10H12N2O4/c1-5-3-12-8-2-6(7(4-13)15-8)16-10(12)11-9(5)14/h3,6-8,13H,2,4H2,1H3/t6-,7-,8-/m1/s1
InChIKey
JCSNHEYOIASGKU-BWZBUEFSSA-N
Compound name
(1R,9R,10R)-10-(hydroxymethyl)-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

131
Patents

224.07971 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08699 145.0
[M+Na]+ 247.06893 155.5
[M-H]- 223.07243 146.9
[M+NH4]+ 242.11353 162.3
[M+K]+ 263.04287 154.7
[M+H-H2O]+ 207.07697 139.0
[M+HCOO]- 269.07791 160.0
[M+CH3COO]- 283.09356 157.8
[M+Na-2H]- 245.05438 152.1
[M]+ 224.07916 148.4
[M]- 224.08026 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.