CID 957

1-octanol

Structural Information

Molecular Formula
C8H18O
SMILES
CCCCCCCCO
InChI
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKey
KBPLFHHGFOOTCA-UHFFFAOYSA-N
Compound name
octan-1-ol
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

2032
References

104059
Patents

130.13577 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.14305 131.8
[M+Na]+ 153.12499 137.7
[M-H]- 129.12849 130.3
[M+NH4]+ 148.16959 153.4
[M+K]+ 169.09893 136.6
[M+H-H2O]+ 113.13303 127.3
[M+HCOO]- 175.13397 153.6
[M+CH3COO]- 189.14962 172.6
[M+Na-2H]- 151.11044 137.3
[M]+ 130.13522 133.4
[M]- 130.13632 133.4
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