CID 91996541

9051-48-3

Structural Information

Molecular Formula
C8H18O4
SMILES
CC(CCCCC(C)(O)O)(O)O
InChI
InChI=1S/C8H18O4/c1-7(9,10)5-3-4-6-8(2,11)12/h9-12H,3-6H2,1-2H3
InChIKey
JXESAVAMSBHPME-UHFFFAOYSA-N
Compound name
octane-2,2,7,7-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

178.12051 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.12779 142.2
[M+Na]+ 201.10973 147.6
[M-H]- 177.11323 136.9
[M+NH4]+ 196.15433 159.7
[M+K]+ 217.08367 145.9
[M+H-H2O]+ 161.11777 138.9
[M+HCOO]- 223.11871 157.0
[M+CH3COO]- 237.13436 171.8
[M+Na-2H]- 199.09518 147.7
[M]+ 178.11996 141.4
[M]- 178.12106 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.