CID 452440

2,4(1h,3h)-pyrimidinedione, 1-(4-hydroxy-3-isocyanobutyl)-5-methyl-, (r)-

Structural Information

Molecular Formula
C10H13N3O3
SMILES
CC1=CN(C(=O)NC1=O)CC[C@H](CO)[N+]#[C-]
InChI
InChI=1S/C10H13N3O3/c1-7-5-13(10(16)12-9(7)15)4-3-8(6-14)11-2/h5,8,14H,3-4,6H2,1H3,(H,12,15,16)/t8-/m1/s1
InChIKey
JNOURSJLXPLCRZ-MRVPVSSYSA-N
Compound name
1-[(3R)-4-hydroxy-3-isocyanobutyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.09569 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.10297 150.8
[M+Na]+ 246.08491 160.1
[M-H]- 222.08841 147.9
[M+NH4]+ 241.12951 162.7
[M+K]+ 262.05885 151.7
[M+H-H2O]+ 206.09295 141.7
[M+HCOO]- 268.09389 165.0
[M+CH3COO]- 282.10954 187.1
[M+Na-2H]- 244.07036 154.9
[M]+ 223.09514 142.5
[M]- 223.09624 142.5
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.