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

17
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.