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
4
Annotation Hits

1
References

1542
Patents

128.1565 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.163776 131.8
[M+Na]+ 151.145718 138.3
[M-H]- 127.149224 132.3
[M+NH4]+ 146.190323 154.6
[M+K]+ 167.119658 138.3
[M+H-H2O]+ 111.153760 128.1
[M+HCOO]- 173.154701 152.2
[M+CH3COO]- 187.170351 177.0
[M+Na-2H]- 149.131166 136.9
[M]+ 128.15595142 133.2
[M]- 128.15704858 133.2
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