CID 6475332

1-[4.alpha.[2(z)-chloroethenyl]-2-deoxy-.beta.-d-ribo-pentofuranosyl)cytosine

Structural Information

Molecular Formula
C11H14ClN3O4
SMILES
C1[C@@H](C(O[C@H]1N2C=CC(=NC2=O)N)(CO)/C=C/Cl)O
InChI
InChI=1S/C11H14ClN3O4/c12-3-2-11(6-16)7(17)5-9(19-11)15-4-1-8(13)14-10(15)18/h1-4,7,9,16-17H,5-6H2,(H2,13,14,18)/b3-2+/t7-,9+,11?/m0/s1
InChIKey
VNFUANKTFGMHSJ-AMEFXUDQSA-N
Compound name
4-amino-1-[(2R,4S)-5-[(E)-2-chloroethenyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.0673 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07458 160.5
[M+Na]+ 310.05652 170.1
[M-H]- 286.06002 162.8
[M+NH4]+ 305.10112 175.2
[M+K]+ 326.03046 165.6
[M+H-H2O]+ 270.06456 154.4
[M+HCOO]- 332.06550 174.2
[M+CH3COO]- 346.08115 193.1
[M+Na-2H]- 308.04197 163.0
[M]+ 287.06675 160.8
[M]- 287.06785 160.8
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

No patent data available for this compound.