CID 5933116

Nsc680729

Structural Information

Molecular Formula
C12H14N2O3
SMILES
C/C=C/C(C#CC1=CN=C(N=C1OC)OC)O
InChI
InChI=1S/C12H14N2O3/c1-4-5-10(15)7-6-9-8-13-12(17-3)14-11(9)16-2/h4-5,8,10,15H,1-3H3/b5-4+
InChIKey
PVRZMTKHWIMRIU-SNAWJCMRSA-N
Compound name
(E)-1-(2,4-dimethoxypyrimidin-5-yl)hex-4-en-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.10045 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 149.8
[M+Na]+ 257.08967 159.3
[M-H]- 233.09317 147.7
[M+NH4]+ 252.13427 162.6
[M+K]+ 273.06361 156.0
[M+H-H2O]+ 217.09771 136.1
[M+HCOO]- 279.09865 163.6
[M+CH3COO]- 293.11430 195.3
[M+Na-2H]- 255.07512 152.5
[M]+ 234.09990 146.8
[M]- 234.10100 146.8
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.