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

3586
Patents

382.38107 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.388346 210.9
[M+Na]+ 405.370288 210.7
[M-H]- 381.373794 208.2
[M+NH4]+ 400.414893 212.4
[M+K]+ 421.344228 207.3
[M+H-H2O]+ 365.378330 203.7
[M+HCOO]- 427.379271 220.7
[M+CH3COO]- 441.394921 227.6
[M+Na-2H]- 403.355736 206.2
[M]+ 382.38052142 219.7
[M]- 382.38161858 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