CID 14231

1,2-octanediol

Structural Information

Molecular Formula
C8H18O2
SMILES
CCCCCCC(CO)O
InChI
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
InChIKey
AEIJTFQOBWATKX-UHFFFAOYSA-N
Compound name
octane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

23
References

32377
Patents

146.13068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.137956 136.2
[M+Na]+ 169.119898 141.5
[M-H]- 145.123404 133.3
[M+NH4]+ 164.164503 156.3
[M+K]+ 185.093838 140.3
[M+H-H2O]+ 129.127940 131.7
[M+HCOO]- 191.128881 155.8
[M+CH3COO]- 205.144531 172.7
[M+Na-2H]- 167.105346 139.8
[M]+ 146.13013142 136.6
[M]- 146.13122858 136.6
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