CID 387187

Nsc680727

Structural Information

Molecular Formula
C11H12N2O3
SMILES
COC1=NC(=NC=C1C#CC(C=C)O)OC
InChI
InChI=1S/C11H12N2O3/c1-4-9(14)6-5-8-7-12-11(16-3)13-10(8)15-2/h4,7,9,14H,1H2,2-3H3
InChIKey
DZBXBBJATGTWHR-UHFFFAOYSA-N
Compound name
5-(2,4-dimethoxypyrimidin-5-yl)pent-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.0848 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 145.5
[M+Na]+ 243.07402 155.3
[M-H]- 219.07752 143.6
[M+NH4]+ 238.11862 158.8
[M+K]+ 259.04796 152.2
[M+H-H2O]+ 203.08206 131.9
[M+HCOO]- 265.08300 159.6
[M+CH3COO]- 279.09865 193.2
[M+Na-2H]- 241.05947 148.7
[M]+ 220.08425 142.2
[M]- 220.08535 142.2
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.