CID 498015

4-amino-5-chloro-1-[(1r,4r,5s)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C10H12ClN3O4
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=C(C(=NC2=O)N)Cl)O)O)CO
InChI
InChI=1S/C10H12ClN3O4/c11-5-2-14(10(18)13-9(5)12)6-1-4(3-15)7(16)8(6)17/h1-2,6-8,15-17H,3H2,(H2,12,13,18)/t6-,7-,8+/m1/s1
InChIKey
LKBXZTJSNCCFPA-PRJMDXOYSA-N
Compound name
4-amino-5-chloro-1-[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.05164 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05892 156.9
[M+Na]+ 296.04086 167.8
[M-H]- 272.04436 158.1
[M+NH4]+ 291.08546 171.3
[M+K]+ 312.01480 162.1
[M+H-H2O]+ 256.04890 150.8
[M+HCOO]- 318.04984 171.4
[M+CH3COO]- 332.06549 191.9
[M+Na-2H]- 294.02631 156.9
[M]+ 273.05109 157.0
[M]- 273.05219 157.0
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.