CID 173239

2-octyldodecyl acetate

Structural Information

Molecular Formula
C22H44O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)C
InChI
InChI=1S/C22H44O2/c1-4-6-8-10-12-13-15-17-19-22(20-24-21(3)23)18-16-14-11-9-7-5-2/h22H,4-20H2,1-3H3
InChIKey
WHCASFSSRGWZGS-UHFFFAOYSA-N
Compound name
2-octyldodecyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

340.33414 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.341416 197.9
[M+Na]+ 363.323358 198.5
[M-H]- 339.326864 195.4
[M+NH4]+ 358.367963 211.7
[M+K]+ 379.297298 195.3
[M+H-H2O]+ 323.331400 190.5
[M+HCOO]- 385.332341 215.1
[M+CH3COO]- 399.347991 219.1
[M+Na-2H]- 361.308806 193.9
[M]+ 340.33359142 206.1
[M]- 340.33468858 206.1
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