CID 96138

2,2,4-trimethylpentyl 2-methylpropanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CC(C)CC(C)(C)COC(=O)C(C)C
InChI
InChI=1S/C12H24O2/c1-9(2)7-12(5,6)8-14-11(13)10(3)4/h9-10H,7-8H2,1-6H3
InChIKey
BEOXQMJRQFNOGX-UHFFFAOYSA-N
Compound name
2,2,4-trimethylpentyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

200.17763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 150.1
[M+Na]+ 223.166848 155.1
[M-H]- 199.170354 150.0
[M+NH4]+ 218.211453 169.7
[M+K]+ 239.140788 155.5
[M+H-H2O]+ 183.174890 145.6
[M+HCOO]- 245.175831 168.2
[M+CH3COO]- 259.191481 190.6
[M+Na-2H]- 221.152296 151.2
[M]+ 200.17708142 153.5
[M]- 200.17817858 153.5
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