CID 546237

Tridecyl neopentanoate

Structural Information

Molecular Formula
C18H36O2
SMILES
CCCCCCCCCCCCCOC(=O)C(C)(C)C
InChI
InChI=1S/C18H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-17(19)18(2,3)4/h5-16H2,1-4H3
InChIKey
DHWLRNPWPABRBG-UHFFFAOYSA-N
Compound name
tridecyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3250
Patents

284.27155 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.27883 179.1
[M+Na]+ 307.26077 182.1
[M-H]- 283.26427 177.7
[M+NH4]+ 302.30537 195.5
[M+K]+ 323.23471 180.0
[M+H-H2O]+ 267.26881 173.2
[M+HCOO]- 329.26975 197.2
[M+CH3COO]- 343.28540 206.2
[M+Na-2H]- 305.24622 179.3
[M]+ 284.27100 186.0
[M]- 284.27210 186.0
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