CID 101748

Peracitol

Structural Information

Molecular Formula
C7H16O7
SMILES
C(C(C(C(C(C(CO)O)O)O)O)O)O
InChI
InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2
InChIKey
OXQKEKGBFMQTML-UHFFFAOYSA-N
Compound name
heptane-1,2,3,4,5,6,7-heptol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

6563
Patents

212.0896 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09688 147.4
[M+Na]+ 235.07882 149.4
[M-H]- 211.08232 137.5
[M+NH4]+ 230.12342 160.2
[M+K]+ 251.05276 149.2
[M+H-H2O]+ 195.08686 142.6
[M+HCOO]- 257.08780 156.7
[M+CH3COO]- 271.10345 173.1
[M+Na-2H]- 233.06427 143.7
[M]+ 212.08905 142.5
[M]- 212.09015 142.5
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