CID 394535

Nsc698080

Structural Information

Molecular Formula
C12H18O4
SMILES
CCOC1=C(C(C1=O)(CC(=C)C)O)OCC
InChI
InChI=1S/C12H18O4/c1-5-15-9-10(13)12(14,7-8(3)4)11(9)16-6-2/h14H,3,5-7H2,1-2,4H3
InChIKey
DQMLICZMJHGUNR-UHFFFAOYSA-N
Compound name
2,3-diethoxy-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 150.1
[M+Na]+ 249.10973 157.0
[M-H]- 225.11323 152.9
[M+NH4]+ 244.15433 163.7
[M+K]+ 265.08367 158.7
[M+H-H2O]+ 209.11777 141.2
[M+HCOO]- 271.11871 170.3
[M+CH3COO]- 285.13436 193.5
[M+Na-2H]- 247.09518 152.2
[M]+ 226.11996 163.9
[M]- 226.12106 163.9
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.