CID 3069680

2,9-dimethyl-2,9-dipropyl-1,10-decanediol

Structural Information

Molecular Formula
C18H38O2
SMILES
CCCC(C)(CCCCCCC(C)(CCC)CO)CO
InChI
InChI=1S/C18H38O2/c1-5-11-17(3,15-19)13-9-7-8-10-14-18(4,16-20)12-6-2/h19-20H,5-16H2,1-4H3
InChIKey
JEFKIPKXHPCULJ-UHFFFAOYSA-N
Compound name
2,9-dimethyl-2,9-dipropyldecane-1,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

286.28717 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.29445 180.5
[M+Na]+ 309.27639 182.8
[M-H]- 285.27989 176.4
[M+NH4]+ 304.32099 195.4
[M+K]+ 325.25033 179.5
[M+H-H2O]+ 269.28443 175.5
[M+HCOO]- 331.28537 194.7
[M+CH3COO]- 345.30102 202.8
[M+Na-2H]- 307.26184 181.8
[M]+ 286.28662 184.5
[M]- 286.28772 184.5
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