CID 3351014

3-ethyl-2,2-dimethyl-3-pentanol

Structural Information

Molecular Formula
C9H20O
SMILES
CCC(CC)(C(C)(C)C)O
InChI
InChI=1S/C9H20O/c1-6-9(10,7-2)8(3,4)5/h10H,6-7H2,1-5H3
InChIKey
CFWIFHZJKFFDFU-UHFFFAOYSA-N
Compound name
3-ethyl-2,2-dimethylpentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

389
Patents

144.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.15869 135.5
[M+Na]+ 167.14063 142.1
[M-H]- 143.14413 134.6
[M+NH4]+ 162.18523 157.0
[M+K]+ 183.11457 141.6
[M+H-H2O]+ 127.14867 132.3
[M+HCOO]- 189.14961 154.0
[M+CH3COO]- 203.16526 175.7
[M+Na-2H]- 165.12608 142.0
[M]+ 144.15086 136.4
[M]- 144.15196 136.4
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