CID 119788

28009-80-5

Structural Information

Molecular Formula
C13H22O5
SMILES
CC(C)(C)OC(=O)CC(=O)CC(=O)OC(C)(C)C
InChI
InChI=1S/C13H22O5/c1-12(2,3)17-10(15)7-9(14)8-11(16)18-13(4,5)6/h7-8H2,1-6H3
InChIKey
KREDQIDLGFBDMQ-UHFFFAOYSA-N
Compound name
ditert-butyl 3-oxopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

258.14673 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.154006 157.9
[M+Na]+ 281.135948 163.6
[M-H]- 257.139454 158.1
[M+NH4]+ 276.180553 175.1
[M+K]+ 297.109888 164.7
[M+H-H2O]+ 241.143990 153.7
[M+HCOO]- 303.144931 175.4
[M+CH3COO]- 317.160581 196.0
[M+Na-2H]- 279.121396 160.2
[M]+ 258.14618142 164.0
[M]- 258.14727858 164.0
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