CID 394537

Nsc698082

Structural Information

Molecular Formula
C13H20O4
SMILES
CCOC1=C(C(=O)C1(OC)OCC)CC(=C)C
InChI
InChI=1S/C13H20O4/c1-6-16-12-10(8-9(3)4)11(14)13(12,15-5)17-7-2/h3,6-8H2,1-2,4-5H3
InChIKey
VLEUGYZIWVWOML-UHFFFAOYSA-N
Compound name
3,4-diethoxy-4-methoxy-2-(2-methylprop-2-enyl)cyclobut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 152.8
[M+Na]+ 263.12537 159.8
[M-H]- 239.12887 156.8
[M+NH4]+ 258.16997 166.5
[M+K]+ 279.09931 162.0
[M+H-H2O]+ 223.13341 143.6
[M+HCOO]- 285.13435 174.1
[M+CH3COO]- 299.15000 198.9
[M+Na-2H]- 261.11082 155.0
[M]+ 240.13560 168.8
[M]- 240.13670 168.8
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.