CID 10221530

Octyldodecyl neopentanoate

Structural Information

Molecular Formula
C25H50O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)C(C)(C)C
InChI
InChI=1S/C25H50O2/c1-6-8-10-12-14-15-17-19-21-23(20-18-16-13-11-9-7-2)22-27-24(26)25(3,4)5/h23H,6-22H2,1-5H3
InChIKey
PTPDZZWUOHQSLG-UHFFFAOYSA-N
Compound name
2-octyldodecyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4457
Patents

382.38107 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.38835 210.9
[M+Na]+ 405.37029 210.7
[M-H]- 381.37379 208.2
[M+NH4]+ 400.41489 212.4
[M+K]+ 421.34423 207.3
[M+H-H2O]+ 365.37833 203.7
[M+HCOO]- 427.37927 220.7
[M+CH3COO]- 441.39492 227.6
[M+Na-2H]- 403.35574 206.2
[M]+ 382.38052 219.7
[M]- 382.38162 219.7
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

patents stripe