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
1
Annotation Hits

3
References

137
Patents

226.12051 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 154.1
[M+Na]+ 249.10973 162.5
[M-H]- 225.11323 154.1
[M+NH4]+ 244.15433 170.9
[M+K]+ 265.08367 162.5
[M+H-H2O]+ 209.11777 144.1
[M+HCOO]- 271.11871 167.5
[M+CH3COO]- 285.13436 195.5
[M+Na-2H]- 247.09518 156.8
[M]+ 226.11996 153.0
[M]- 226.12106 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