CID 483937

Schembl2638651

Structural Information

Molecular Formula
C11H15ClN2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)CCCl)CO)O
InChI
InChI=1S/C11H15ClN2O4S/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h4,7-9,15-16H,1-3,5H2,(H,13,17,18)/t7-,8+,9+/m0/s1
InChIKey
MIUSDJNJAXYSMS-DJLDLDEBSA-N
Compound name
5-(2-chloroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

306.0441 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05138 164.0
[M+Na]+ 329.03332 173.8
[M-H]- 305.03682 165.1
[M+NH4]+ 324.07792 178.1
[M+K]+ 345.00726 167.1
[M+H-H2O]+ 289.04136 158.6
[M+HCOO]- 351.04230 171.7
[M+CH3COO]- 365.05795 192.1
[M+Na-2H]- 327.01877 161.3
[M]+ 306.04355 166.0
[M]- 306.04465 166.0
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