CID 3018136

Isobutyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C13H26O2
SMILES
CC(C)COC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C13H26O2/c1-10(2)9-15-12(14)7-11(3)8-13(4,5)6/h10-11H,7-9H2,1-6H3
InChIKey
FZZAUWKVCPGABZ-UHFFFAOYSA-N
Compound name
2-methylpropyl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.19328 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.200556 155.0
[M+Na]+ 237.182498 159.7
[M-H]- 213.186004 154.8
[M+NH4]+ 232.227103 174.1
[M+K]+ 253.156438 159.9
[M+H-H2O]+ 197.190540 150.4
[M+HCOO]- 259.191481 172.8
[M+CH3COO]- 273.207131 192.9
[M+Na-2H]- 235.167946 155.6
[M]+ 214.19273142 158.7
[M]- 214.19382858 158.7
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.