CID 3020449

Ethyl 2,2-bis(isopropyl)acetoacetate

Structural Information

Molecular Formula
C12H22O3
SMILES
CCOC(=O)C(C(C)C)(C(C)C)C(=O)C
InChI
InChI=1S/C12H22O3/c1-7-15-11(14)12(8(2)3,9(4)5)10(6)13/h8-9H,7H2,1-6H3
InChIKey
WEBTZZNWWGBCRG-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-3-methyl-2-propan-2-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 150.4
[M+Na]+ 237.146108 155.5
[M-H]- 213.149614 150.5
[M+NH4]+ 232.190713 169.3
[M+K]+ 253.120048 156.3
[M+H-H2O]+ 197.154150 146.0
[M+HCOO]- 259.155091 168.1
[M+CH3COO]- 273.170741 192.5
[M+Na-2H]- 235.131556 150.6
[M]+ 214.15634142 154.0
[M]- 214.15743858 154.0
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

No patent data available for this compound.