CID 5279614

(+/-)-trans-9-[2-(hydroxymethyl)-2-phenyl-cyclopropylmethyl]-cytosine, (1s, 2s)

Structural Information

Molecular Formula
C15H17N3O2
SMILES
C1[C@@H]([C@]1(CO)C2=CC=CC=C2)CN3C=CC(=NC3=O)N
InChI
InChI=1S/C15H17N3O2/c16-13-6-7-18(14(20)17-13)9-12-8-15(12,10-19)11-4-2-1-3-5-11/h1-7,12,19H,8-10H2,(H2,16,17,20)/t12-,15-/m1/s1
InChIKey
BCGGPPXOLQWRCG-IUODEOHRSA-N
Compound name
4-amino-1-[[(1S,2S)-2-(hydroxymethyl)-2-phenylcyclopropyl]methyl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.13208 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.13936 165.0
[M+Na]+ 294.12130 175.5
[M-H]- 270.12480 171.6
[M+NH4]+ 289.16590 174.9
[M+K]+ 310.09524 169.9
[M+H-H2O]+ 254.12934 156.8
[M+HCOO]- 316.13028 186.4
[M+CH3COO]- 330.14593 176.0
[M+Na-2H]- 292.10675 170.5
[M]+ 271.13153 166.8
[M]- 271.13263 166.8
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.