CID 18393

4,4-dimethyl-1-pentanol

Structural Information

Molecular Formula
C7H16O
SMILES
CC(C)(C)CCCO
InChI
InChI=1S/C7H16O/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3
InChIKey
OWCNPTHAWPMOJU-UHFFFAOYSA-N
Compound name
4,4-dimethylpentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1073
Patents

116.12012 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.127396 127.2
[M+Na]+ 139.109338 134.2
[M-H]- 115.112844 126.3
[M+NH4]+ 134.153943 149.7
[M+K]+ 155.083278 133.7
[M+H-H2O]+ 99.117380 123.7
[M+HCOO]- 161.118321 147.9
[M+CH3COO]- 175.133971 169.2
[M+Na-2H]- 137.094786 133.9
[M]+ 116.11957142 127.9
[M]- 116.12066858 127.9
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