CID 14020

3,3-diethylpentane

Structural Information

Molecular Formula
C9H20
SMILES
CCC(CC)(CC)CC
InChI
InChI=1S/C9H20/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3
InChIKey
BGXXXYLRPIRDHJ-UHFFFAOYSA-N
Compound name
3,3-diethylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2074
Patents

128.1565 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.163776 131.9
[M+Na]+ 151.145718 138.5
[M-H]- 127.149224 132.2
[M+NH4]+ 146.190323 154.6
[M+K]+ 167.119658 138.0
[M+H-H2O]+ 111.153760 128.0
[M+HCOO]- 173.154701 153.3
[M+CH3COO]- 187.170351 176.9
[M+Na-2H]- 149.131166 138.2
[M]+ 128.15595142 134.0
[M]- 128.15704858 134.0
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