CID 68324

Di-tert-butyl malonate

Structural Information

Molecular Formula
C11H20O4
SMILES
CC(C)(C)OC(=O)CC(=O)OC(C)(C)C
InChI
InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
InChIKey
CLPHAYNBNTVRDI-UHFFFAOYSA-N
Compound name
ditert-butyl propanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

3322
Patents

216.13615 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14343 148.6
[M+Na]+ 239.12537 155.2
[M-H]- 215.12887 149.1
[M+NH4]+ 234.16997 167.8
[M+K]+ 255.09931 156.3
[M+H-H2O]+ 199.13341 144.8
[M+HCOO]- 261.13435 167.4
[M+CH3COO]- 275.15000 188.1
[M+Na-2H]- 237.11082 152.9
[M]+ 216.13560 153.9
[M]- 216.13670 153.9
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