CID 5900863

Nsc680730

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C/C=C/C(=O)C#CC1=CN=C(N=C1OC)OC
InChI
InChI=1S/C12H12N2O3/c1-4-5-10(15)7-6-9-8-13-12(17-3)14-11(9)16-2/h4-5,8H,1-3H3/b5-4+
InChIKey
SAVYYYDHHLNENH-SNAWJCMRSA-N
Compound name
(E)-1-(2,4-dimethoxypyrimidin-5-yl)hex-4-en-1-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 147.9
[M+Na]+ 255.07402 158.0
[M-H]- 231.07752 147.1
[M+NH4]+ 250.11862 161.3
[M+K]+ 271.04796 154.9
[M+H-H2O]+ 215.08206 133.9
[M+HCOO]- 277.08300 163.2
[M+CH3COO]- 291.09865 196.8
[M+Na-2H]- 253.05947 151.1
[M]+ 232.08425 145.9
[M]- 232.08535 145.9
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.