CID 5279616

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

Structural Information

Molecular Formula
C15H16N2O3
SMILES
C1[C@@H]([C@]1(CO)C2=CC=CC=C2)CN3C=CC(=O)NC3=O
InChI
InChI=1S/C15H16N2O3/c18-10-15(11-4-2-1-3-5-11)8-12(15)9-17-7-6-13(19)16-14(17)20/h1-7,12,18H,8-10H2,(H,16,19,20)/t12-,15-/m1/s1
InChIKey
PYAYYQVJYAAFQN-IUODEOHRSA-N
Compound name
1-[[(1S,2S)-2-(hydroxymethyl)-2-phenylcyclopropyl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.1161 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.123376 165.1
[M+Na]+ 295.105318 176.1
[M-H]- 271.108824 170.9
[M+NH4]+ 290.149923 174.6
[M+K]+ 311.079258 170.1
[M+H-H2O]+ 255.113360 157.1
[M+HCOO]- 317.114301 184.8
[M+CH3COO]- 331.129951 194.6
[M+Na-2H]- 293.090766 170.5
[M]+ 272.11555142 167.3
[M]- 272.11664858 167.3
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.