CID 21414

2-octyl-1-dodecanol

Structural Information

Molecular Formula
C20H42O
SMILES
CCCCCCCCCCC(CCCCCCCC)CO
InChI
InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3
InChIKey
LEACJMVNYZDSKR-UHFFFAOYSA-N
Compound name
2-octyldodecan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

20
References

83558
Patents

298.32358 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.330856 187.0
[M+Na]+ 321.312798 187.7
[M-H]- 297.316304 183.2
[M+NH4]+ 316.357403 201.8
[M+K]+ 337.286738 183.8
[M+H-H2O]+ 281.320840 180.2
[M+HCOO]- 343.321781 203.8
[M+CH3COO]- 357.337431 209.4
[M+Na-2H]- 319.298246 184.7
[M]+ 298.32303142 192.4
[M]- 298.32412858 192.4
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