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

literature stripe

Patent stripe

patents stripe