CID 19800

2-butyl-1-octanol

Structural Information

Molecular Formula
C12H26O
SMILES
CCCCCCC(CCCC)CO
InChI
InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
InChIKey
XMVBHZBLHNOQON-UHFFFAOYSA-N
Compound name
2-butyloctan-1-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

19886
Patents

186.19836 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.20564 150.8
[M+Na]+ 209.18758 154.9
[M-H]- 185.19108 148.7
[M+NH4]+ 204.23218 170.2
[M+K]+ 225.16152 153.2
[M+H-H2O]+ 169.19562 145.6
[M+HCOO]- 231.19656 170.4
[M+CH3COO]- 245.21221 185.5
[M+Na-2H]- 207.17303 152.9
[M]+ 186.19781 153.3
[M]- 186.19891 153.3
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