CID 256371

5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)-1-octanol

Structural Information

Molecular Formula
C18H38O
SMILES
CC(CCC(CO)C(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C18H38O/c1-14(11-17(3,4)5)9-10-16(13-19)15(2)12-18(6,7)8/h14-16,19H,9-13H2,1-8H3
InChIKey
XVTOMLAMPUXGPS-UHFFFAOYSA-N
Compound name
2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

454
Patents

270.29227 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.29955 174.8
[M+Na]+ 293.28149 177.2
[M-H]- 269.28499 172.6
[M+NH4]+ 288.32609 191.3
[M+K]+ 309.25543 175.9
[M+H-H2O]+ 253.28953 170.4
[M+HCOO]- 315.29047 187.5
[M+CH3COO]- 329.30612 204.7
[M+Na-2H]- 291.26694 173.2
[M]+ 270.29172 177.2
[M]- 270.29282 177.2
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