CID 140545

2,4-dimethyl-3-heptanol

Structural Information

Molecular Formula
C9H20O
SMILES
CCCC(C)C(C(C)C)O
InChI
InChI=1S/C9H20O/c1-5-6-8(4)9(10)7(2)3/h7-10H,5-6H2,1-4H3
InChIKey
PSCLFHNWSAXNJL-UHFFFAOYSA-N
Compound name
2,4-dimethylheptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

144.15141 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.15869 137.3
[M+Na]+ 167.14063 142.3
[M-H]- 143.14413 135.9
[M+NH4]+ 162.18523 158.3
[M+K]+ 183.11457 142.2
[M+H-H2O]+ 127.14867 132.9
[M+HCOO]- 189.14961 155.9
[M+CH3COO]- 203.16526 178.2
[M+Na-2H]- 165.12608 138.5
[M]+ 144.15086 137.3
[M]- 144.15196 137.3
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