CID 15219341

3,4,5,6,6-pentamethylheptan-2-ol

Structural Information

Molecular Formula
C12H26O
SMILES
CC(C(C)C(C)O)C(C)C(C)(C)C
InChI
InChI=1S/C12H26O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h8-11,13H,1-7H3
InChIKey
XEFKRPWKRQTXDA-UHFFFAOYSA-N
Compound name
3,4,5,6,6-pentamethylheptan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

537
Patents

186.19836 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.205636 148.6
[M+Na]+ 209.187578 152.7
[M-H]- 185.191084 147.2
[M+NH4]+ 204.232183 168.1
[M+K]+ 225.161518 152.8
[M+H-H2O]+ 169.195620 144.6
[M+HCOO]- 231.196561 163.7
[M+CH3COO]- 245.212211 187.8
[M+Na-2H]- 207.173026 147.8
[M]+ 186.19781142 148.6
[M]- 186.19890858 148.6
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