CID 87650

1-heptanol, 2,4-dimethyl-, (r,r)-(+)-

Structural Information

Molecular Formula
C9H20O
SMILES
CCC[C@@H](C)C[C@@H](C)CO
InChI
InChI=1S/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKey
HVRFWRROUIDGQO-RKDXNWHRSA-N
Compound name
(2R,4R)-2,4-dimethylheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

537
Patents

144.15141 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.158686 137.3
[M+Na]+ 167.140628 142.4
[M-H]- 143.144134 135.8
[M+NH4]+ 162.185233 158.3
[M+K]+ 183.114568 141.9
[M+H-H2O]+ 127.148670 132.8
[M+HCOO]- 189.149611 156.9
[M+CH3COO]- 203.165261 177.3
[M+Na-2H]- 165.126076 139.7
[M]+ 144.15086142 137.9
[M]- 144.15195858 137.9
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.