CID 3020841

Butyl 4,4-dimethyl-3-oxovalerate

Structural Information

Molecular Formula
C11H20O3
SMILES
CCCCOC(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C11H20O3/c1-5-6-7-14-10(13)8-9(12)11(2,3)4/h5-8H2,1-4H3
InChIKey
ZSQISGIWXTVFEZ-UHFFFAOYSA-N
Compound name
butyl 4,4-dimethyl-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

200.14125 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.148526 147.5
[M+Na]+ 223.130468 153.5
[M-H]- 199.133974 147.6
[M+NH4]+ 218.175073 167.1
[M+K]+ 239.104408 153.6
[M+H-H2O]+ 183.138510 143.0
[M+HCOO]- 245.139451 167.4
[M+CH3COO]- 259.155101 187.0
[M+Na-2H]- 221.115916 150.4
[M]+ 200.14070142 151.9
[M]- 200.14179858 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe