CID 103732

3,7-dimethyl-1,6-octanediol

Structural Information

Molecular Formula
C10H22O2
SMILES
CC(C)C(CCC(C)CCO)O
InChI
InChI=1S/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3
InChIKey
NNEAXJVXQGZFAF-UHFFFAOYSA-N
Compound name
3,7-dimethyloctane-1,6-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

47
Patents

174.16199 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.169266 146.0
[M+Na]+ 197.151208 150.1
[M-H]- 173.154714 142.9
[M+NH4]+ 192.195813 164.9
[M+K]+ 213.125148 149.3
[M+H-H2O]+ 157.159250 141.3
[M+HCOO]- 219.160191 162.9
[M+CH3COO]- 233.175841 180.5
[M+Na-2H]- 195.136656 146.0
[M]+ 174.16144142 145.9
[M]- 174.16253858 145.9
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