CID 15885840

3,7-dimethyl-3-octene-1,2,6,7-tetrol

Structural Information

Molecular Formula
C10H20O4
SMILES
C/C(=C\CC(C(C)(C)O)O)/C(CO)O
InChI
InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+
InChIKey
QJGNMNVVLILWRD-QPJJXVBHSA-N
Compound name
(E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

204.13615 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.14343 150.1
[M+Na]+ 227.12537 154.0
[M-H]- 203.12887 144.4
[M+NH4]+ 222.16997 166.3
[M+K]+ 243.09931 152.4
[M+H-H2O]+ 187.13341 146.2
[M+HCOO]- 249.13435 163.2
[M+CH3COO]- 263.15000 178.5
[M+Na-2H]- 225.11082 150.0
[M]+ 204.13560 147.8
[M]- 204.13670 147.8
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