CID 512167

Schembl9083431

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC#CC1=CN(C(=O)NC1=O)C[C@@]2(C[C@H]2CO)CO
InChI
InChI=1S/C13H16N2O4/c1-2-3-9-5-15(12(19)14-11(9)18)7-13(8-17)4-10(13)6-16/h5,10,16-17H,4,6-8H2,1H3,(H,14,18,19)/t10-,13-/m0/s1
InChIKey
YMBCNSSHPLGCAG-GWCFXTLKSA-N
Compound name
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-prop-1-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

264.111 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 158.6
[M+Na]+ 287.10022 175.4
[M-H]- 263.10372 160.5
[M+NH4]+ 282.14482 168.9
[M+K]+ 303.07416 165.9
[M+H-H2O]+ 247.10826 149.2
[M+HCOO]- 309.10920 172.6
[M+CH3COO]- 323.12485 198.6
[M+Na-2H]- 285.08567 162.6
[M]+ 264.11045 158.3
[M]- 264.11155 158.3
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

patents stripe