CID 112490

7-methoxy-3,7-dimethyloctane-1,2-diol

Structural Information

Molecular Formula
C11H24O3
SMILES
CC(CCCC(C)(C)OC)C(CO)O
InChI
InChI=1S/C11H24O3/c1-9(10(13)8-12)6-5-7-11(2,3)14-4/h9-10,12-13H,5-8H2,1-4H3
InChIKey
IABAOBVWYBZJEZ-UHFFFAOYSA-N
Compound name
7-methoxy-3,7-dimethyloctane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

204.17255 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.179826 152.3
[M+Na]+ 227.161768 156.5
[M-H]- 203.165274 149.2
[M+NH4]+ 222.206373 170.1
[M+K]+ 243.135708 156.0
[M+H-H2O]+ 187.169810 147.8
[M+HCOO]- 249.170751 168.6
[M+CH3COO]- 263.186401 185.0
[M+Na-2H]- 225.147216 153.9
[M]+ 204.17200142 154.2
[M]- 204.17309858 154.2
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

patents stripe