CID 6475470

(3'e)-1-(3-deoxy-3-chloromethylene-.beta.-d-erythropentofuranosyl)cytosine

Structural Information

Molecular Formula
C10H12ClN3O4
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H](/C(=C/Cl)/[C@H](O2)CO)O
InChI
InChI=1S/C10H12ClN3O4/c11-3-5-6(4-15)18-9(8(5)16)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8-,9-/m1/s1
InChIKey
GJNIABDNMMXQRV-MJKDDNHUSA-N
Compound name
4-amino-1-[(2R,3R,4Z,5S)-4-(chloromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.05164 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05892 158.9
[M+Na]+ 296.04086 168.9
[M-H]- 272.04436 161.4
[M+NH4]+ 291.08546 172.4
[M+K]+ 312.01480 164.3
[M+H-H2O]+ 256.04890 152.2
[M+HCOO]- 318.04984 172.7
[M+CH3COO]- 332.06549 191.9
[M+Na-2H]- 294.02631 159.6
[M]+ 273.05109 158.8
[M]- 273.05219 158.8
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.