CID 123228

3,4-diethoxy-3-cyclobutene-1,2-dione

Structural Information

Molecular Formula
C8H10O4
SMILES
CCOC1=C(C(=O)C1=O)OCC
InChI
InChI=1S/C8H10O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h3-4H2,1-2H3
InChIKey
DFSFLZCLKYZYRD-UHFFFAOYSA-N
Compound name
3,4-diethoxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

2454
Patents

170.0579 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06518 126.5
[M+Na]+ 193.04712 136.1
[M-H]- 169.05062 131.4
[M+NH4]+ 188.09172 141.3
[M+K]+ 209.02106 138.8
[M+H-H2O]+ 153.05516 116.7
[M+HCOO]- 215.05610 152.0
[M+CH3COO]- 229.07175 183.7
[M+Na-2H]- 191.03257 132.5
[M]+ 170.05735 142.5
[M]- 170.05845 142.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe