CID 5271343

Chembl153255

Structural Information

Molecular Formula
C11H14N2O4
SMILES
CC1=CN(C(=O)NC1=O)/C=C/2\CC2(CO)CO
InChI
InChI=1S/C11H14N2O4/c1-7-3-13(10(17)12-9(7)16)4-8-2-11(8,5-14)6-15/h3-4,14-15H,2,5-6H2,1H3,(H,12,16,17)/b8-4+
InChIKey
CIYMTMDEMOEQHC-XBXARRHUSA-N
Compound name
1-[(E)-[2,2-bis(hydroxymethyl)cyclopropylidene]methyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

238.09535 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 155.8
[M+Na]+ 261.08457 168.0
[M-H]- 237.08807 157.9
[M+NH4]+ 256.12917 166.8
[M+K]+ 277.05851 161.8
[M+H-H2O]+ 221.09261 150.0
[M+HCOO]- 283.09355 174.0
[M+CH3COO]- 297.10920 186.7
[M+Na-2H]- 259.07002 159.8
[M]+ 238.09480 158.8
[M]- 238.09590 158.8
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

patents stripe