CID 13487307

38965-26-3

Structural Information

Molecular Formula
C12H22O3
SMILES
CC(C)(C)CC(=O)OC(=O)CC(C)(C)C
InChI
InChI=1S/C12H22O3/c1-11(2,3)7-9(13)15-10(14)8-12(4,5)6/h7-8H2,1-6H3
InChIKey
LSHYNAUVTXYALE-UHFFFAOYSA-N
Compound name
3,3-dimethylbutanoyl 3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

411
Patents

214.15689 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 150.3
[M+Na]+ 237.146108 156.5
[M-H]- 213.149614 150.7
[M+NH4]+ 232.190713 169.7
[M+K]+ 253.120048 156.9
[M+H-H2O]+ 197.154150 146.5
[M+HCOO]- 259.155091 168.5
[M+CH3COO]- 273.170741 189.1
[M+Na-2H]- 235.131556 153.9
[M]+ 214.15634142 154.5
[M]- 214.15743858 154.5
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