CID 113419

4,5,6,7,7-pentamethyloctan-3-ol

Structural Information

Molecular Formula
C13H28O
SMILES
CCC(C(C)C(C)C(C)C(C)(C)C)O
InChI
InChI=1S/C13H28O/c1-8-12(14)10(3)9(2)11(4)13(5,6)7/h9-12,14H,8H2,1-7H3
InChIKey
QIKQWLYMJZQXFA-UHFFFAOYSA-N
Compound name
4,5,6,7,7-pentamethyloctan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.21402 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.221296 153.3
[M+Na]+ 223.203238 157.0
[M-H]- 199.206744 151.7
[M+NH4]+ 218.247843 172.3
[M+K]+ 239.177178 156.9
[M+H-H2O]+ 183.211280 149.2
[M+HCOO]- 245.212221 168.2
[M+CH3COO]- 259.227871 190.8
[M+Na-2H]- 221.188686 152.0
[M]+ 200.21347142 153.7
[M]- 200.21456858 153.7
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

No patent data available for this compound.