CID 3069685

2,11-dibutyl-2,11-dimethyl-1,12-dodecanediol

Structural Information

Molecular Formula
C22H46O2
SMILES
CCCCC(C)(CCCCCCCCC(C)(CCCC)CO)CO
InChI
InChI=1S/C22H46O2/c1-5-7-15-21(3,19-23)17-13-11-9-10-12-14-18-22(4,20-24)16-8-6-2/h23-24H,5-20H2,1-4H3
InChIKey
TZRAEZFPNBGDOB-UHFFFAOYSA-N
Compound name
2,11-dibutyl-2,11-dimethyldodecane-1,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

342.3498 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.35708 198.3
[M+Na]+ 365.33902 198.8
[M-H]- 341.34252 193.3
[M+NH4]+ 360.38362 210.8
[M+K]+ 381.31296 194.5
[M+H-H2O]+ 325.34706 192.4
[M+HCOO]- 387.34800 211.1
[M+CH3COO]- 401.36365 214.8
[M+Na-2H]- 363.32447 197.5
[M]+ 342.34925 203.7
[M]- 342.35035 203.7
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