CID 90790

3,7-dimethyloct-7-ene-1,6-diol

Structural Information

Molecular Formula
C10H20O2
SMILES
CC(CCC(C(=C)C)O)CCO
InChI
InChI=1S/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3
InChIKey
HWNJNAUJFVQJRV-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-7-ene-1,6-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1018
Patents

172.14633 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 144.3
[M+Na]+ 195.135548 148.7
[M-H]- 171.139054 141.3
[M+NH4]+ 190.180153 163.3
[M+K]+ 211.109488 147.3
[M+H-H2O]+ 155.143590 139.8
[M+HCOO]- 217.144531 161.5
[M+CH3COO]- 231.160181 179.6
[M+Na-2H]- 193.120996 144.4
[M]+ 172.14578142 143.5
[M]- 172.14687858 143.5
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