CID 3010356

17676-65-2

Structural Information

Molecular Formula
C9H12ClN3O5
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)Cl
InChI
InChI=1S/C9H12ClN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6+,8-/m1/s1
InChIKey
LOFVQBRIYOQFDZ-MNCSTQPFSA-N
Compound name
4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

277.04654 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05382 157.8
[M+Na]+ 300.03576 168.0
[M-H]- 276.03926 159.4
[M+NH4]+ 295.08036 170.6
[M+K]+ 316.00970 164.1
[M+H-H2O]+ 260.04380 151.6
[M+HCOO]- 322.04474 170.4
[M+CH3COO]- 336.06039 192.0
[M+Na-2H]- 298.02121 158.0
[M]+ 277.04599 158.2
[M]- 277.04709 158.2
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