CID 3016405

Di-tert-butyl glutarate

Structural Information

Molecular Formula
C13H24O4
SMILES
CC(C)(C)OC(=O)CCCC(=O)OC(C)(C)C
InChI
InChI=1S/C13H24O4/c1-12(2,3)16-10(14)8-7-9-11(15)17-13(4,5)6/h7-9H2,1-6H3
InChIKey
FXJKNCDSABKERB-UHFFFAOYSA-N
Compound name
ditert-butyl pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

244.16747 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.174746 158.2
[M+Na]+ 267.156688 163.9
[M-H]- 243.160194 158.3
[M+NH4]+ 262.201293 176.2
[M+K]+ 283.130628 164.5
[M+H-H2O]+ 227.164730 153.9
[M+HCOO]- 289.165671 176.2
[M+CH3COO]- 303.181321 194.1
[M+Na-2H]- 265.142136 161.3
[M]+ 244.16692142 164.1
[M]- 244.16801858 164.1
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