CID 92037131

67875-40-5

Structural Information

Molecular Formula
C8H18O4
SMILES
CC(CCCC(O)O)CC(O)O
InChI
InChI=1S/C8H18O4/c1-6(5-8(11)12)3-2-4-7(9)10/h6-12H,2-5H2,1H3
InChIKey
FKSDOENMXYXRNW-UHFFFAOYSA-N
Compound name
3-methylheptane-1,1,7,7-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

178.12051 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.127786 143.6
[M+Na]+ 201.109728 147.5
[M-H]- 177.113234 137.9
[M+NH4]+ 196.154333 160.7
[M+K]+ 217.083668 146.4
[M+H-H2O]+ 161.117770 139.1
[M+HCOO]- 223.118711 158.6
[M+CH3COO]- 237.134361 173.6
[M+Na-2H]- 199.095176 143.5
[M]+ 178.11996142 141.8
[M]- 178.12105858 141.8
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.