CID 28025

3,3,4-trimethylhexane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

733
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 131.7
[M+Na]+ 151.145718 138.0
[M-H]- 127.149224 132.0
[M+NH4]+ 146.190323 154.4
[M+K]+ 167.119658 138.0
[M+H-H2O]+ 111.153760 127.9
[M+HCOO]- 173.154701 152.0
[M+CH3COO]- 187.170351 177.7
[M+Na-2H]- 149.131166 136.8
[M]+ 128.15595142 133.1
[M]- 128.15704858 133.1
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