CID 472611

1-[(1s,2s,4s)-4,5-bis(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H16N2O4
SMILES
C1[C@@H](C2(C[C@@H]2[C@H]1N3C=CC(=O)NC3=O)CO)CO
InChI
InChI=1S/C12H16N2O4/c15-5-7-3-9(8-4-12(7,8)6-16)14-2-1-10(17)13-11(14)18/h1-2,7-9,15-16H,3-6H2,(H,13,17,18)/t7-,8-,9+,12?/m1/s1
InChIKey
MMCRJFWQEXDQHQ-PDBLZVRPSA-N
Compound name
1-[(1S,2S,4S)-4,5-bis(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 158.4
[M+Na]+ 275.10023 170.0
[M-H]- 251.10373 160.9
[M+NH4]+ 270.14483 171.2
[M+K]+ 291.07417 163.7
[M+H-H2O]+ 235.10827 153.0
[M+HCOO]- 297.10921 174.8
[M+CH3COO]- 311.12486 189.0
[M+Na-2H]- 273.08568 161.6
[M]+ 252.11046 160.6
[M]- 252.11156 160.6
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.