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]+ 179.12779 143.6
[M+Na]+ 201.10973 147.5
[M-H]- 177.11323 137.9
[M+NH4]+ 196.15433 160.7
[M+K]+ 217.08367 146.4
[M+H-H2O]+ 161.11777 139.1
[M+HCOO]- 223.11871 158.6
[M+CH3COO]- 237.13436 173.6
[M+Na-2H]- 199.09518 143.5
[M]+ 178.11996 141.8
[M]- 178.12106 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.