CID 65108

2892-62-8

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCCOC1=C(C(=O)C1=O)OCCCC
InChI
InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
InChIKey
XBRWELTXMQSEIN-UHFFFAOYSA-N
Compound name
3,4-dibutoxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

146
References

998
Patents

226.12051 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 145.8
[M+Na]+ 249.109728 153.6
[M-H]- 225.113234 149.8
[M+NH4]+ 244.154333 158.3
[M+K]+ 265.083668 155.3
[M+H-H2O]+ 209.117770 135.0
[M+HCOO]- 271.118711 169.9
[M+CH3COO]- 285.134361 195.3
[M+Na-2H]- 247.095176 149.4
[M]+ 226.11996142 163.1
[M]- 226.12105858 163.1
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