CID 98346

4-methyl-1-hexanol

Structural Information

Molecular Formula
C7H16O
SMILES
CCC(C)CCCO
InChI
InChI=1S/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3
InChIKey
YNPVNLWKVZZBTM-UHFFFAOYSA-N
Compound name
4-methylhexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1678
Patents

116.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.127396 127.7
[M+Na]+ 139.109338 133.9
[M-H]- 115.112844 126.5
[M+NH4]+ 134.153943 149.8
[M+K]+ 155.083278 133.5
[M+H-H2O]+ 99.117380 123.5
[M+HCOO]- 161.118321 148.9
[M+CH3COO]- 175.133971 170.4
[M+Na-2H]- 137.094786 132.5
[M]+ 116.11957142 128.2
[M]- 116.12066858 128.2
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.