CID 103699

1,2,7,8-octanetetrol

Structural Information

Molecular Formula
C8H18O4
SMILES
C(CCC(CO)O)CC(CO)O
InChI
InChI=1S/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2
InChIKey
TZSZOUXLMCRLSU-UHFFFAOYSA-N
Compound name
octane-1,2,7,8-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

178
Patents

178.12051 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.127786 143.3
[M+Na]+ 201.109728 147.3
[M-H]- 177.113234 137.4
[M+NH4]+ 196.154333 160.4
[M+K]+ 217.083668 145.7
[M+H-H2O]+ 161.117770 138.6
[M+HCOO]- 223.118711 159.2
[M+CH3COO]- 237.134361 172.7
[M+Na-2H]- 199.095176 144.4
[M]+ 178.11996142 142.1
[M]- 178.12105858 142.1
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