CID 545317

Di-tert-butyl 2-butynedioate

Structural Information

Molecular Formula
C12H18O4
SMILES
CC(C)(C)OC(=O)C#CC(=O)OC(C)(C)C
InChI
InChI=1S/C12H18O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h1-6H3
InChIKey
FBCRUXRGQFLOMC-UHFFFAOYSA-N
Compound name
ditert-butyl but-2-ynedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

140
Patents

226.12051 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 154.1
[M+Na]+ 249.109728 162.5
[M-H]- 225.113234 154.1
[M+NH4]+ 244.154333 170.9
[M+K]+ 265.083668 162.5
[M+H-H2O]+ 209.117770 144.1
[M+HCOO]- 271.118711 167.5
[M+CH3COO]- 285.134361 195.5
[M+Na-2H]- 247.095176 156.8
[M]+ 226.11996142 153.0
[M]- 226.12105858 153.0
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