CID 451972

3'-ch2ch2cn-ddc

Structural Information

Molecular Formula
C12H16N4O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)CCC#N
InChI
InChI=1S/C12H16N4O3/c13-4-1-2-8-6-11(19-9(8)7-17)16-5-3-10(14)15-12(16)18/h3,5,8-9,11,17H,1-2,6-7H2,(H2,14,15,18)/t8-,9+,11+/m0/s1
InChIKey
BPTWVVNNDZFUQT-IQJOONFLSA-N
Compound name
3-[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.12225 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12953 156.5
[M+Na]+ 287.11147 165.6
[M-H]- 263.11497 158.1
[M+NH4]+ 282.15607 168.0
[M+K]+ 303.08541 162.5
[M+H-H2O]+ 247.11951 141.3
[M+HCOO]- 309.12045 171.9
[M+CH3COO]- 323.13610 206.3
[M+Na-2H]- 285.09692 157.8
[M]+ 264.12170 150.5
[M]- 264.12280 150.5
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.