CID 12650794

2-methylheptan-4r-ol

Structural Information

Molecular Formula
C8H18O
SMILES
CCC[C@H](CC(C)C)O
InChI
InChI=1S/C8H18O/c1-4-5-8(9)6-7(2)3/h7-9H,4-6H2,1-3H3/t8-/m1/s1
InChIKey
QXPLZEKPCGUWEM-MRVPVSSYSA-N
Compound name
(4R)-2-methylheptan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

130.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.14305 132.6
[M+Na]+ 153.12499 138.2
[M-H]- 129.12849 131.3
[M+NH4]+ 148.16959 154.2
[M+K]+ 169.09893 137.9
[M+H-H2O]+ 113.13303 128.3
[M+HCOO]- 175.13397 152.5
[M+CH3COO]- 189.14962 174.3
[M+Na-2H]- 151.11044 135.6
[M]+ 130.13522 132.9
[M]- 130.13632 132.9
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