CID 28021

2,2,3-trimethylhexane

Structural Information

Molecular Formula
C9H20
SMILES
CCCC(C)C(C)(C)C
InChI
InChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3
InChIKey
CBVFSZDQEHBJEQ-UHFFFAOYSA-N
Compound name
2,2,3-trimethylhexane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1408
Patents

128.1565 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.16378 132.1
[M+Na]+ 151.14572 142.5
[M+NH4]+ 146.19032 140.8
[M+K]+ 167.11966 136.9
[M-H]- 127.14922 131.9
[M+Na-2H]- 149.13117 136.1
[M]+ 128.15595 133.5
[M]- 128.15705 133.5
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