CID 137476

4-propylheptan-4-ol

Structural Information

Molecular Formula
C10H22O
SMILES
CCCC(CCC)(CCC)O
InChI
InChI=1S/C10H22O/c1-4-7-10(11,8-5-2)9-6-3/h11H,4-9H2,1-3H3
InChIKey
SJTPBRMACCDJPZ-UHFFFAOYSA-N
Compound name
4-propylheptan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1438
Patents

158.16707 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.17435 139.4
[M+Na]+ 181.15629 148.9
[M+NH4]+ 176.20089 147.1
[M+K]+ 197.13023 143.1
[M-H]- 157.15979 138.3
[M+Na-2H]- 179.14174 142.5
[M]+ 158.16652 140.4
[M]- 158.16762 140.4
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