CID 13533

2,3,4-trimethylhexane

Structural Information

Molecular Formula
C9H20
SMILES
CCC(C)C(C)C(C)C
InChI
InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3
InChIKey
RUTNOQHQISEBGT-UHFFFAOYSA-N
Compound name
2,3,4-trimethylhexane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2005
Patents

128.1565 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.16378 132.8
[M+Na]+ 151.14572 138.2
[M-H]- 127.14922 133.0
[M+NH4]+ 146.19032 155.2
[M+K]+ 167.11966 138.7
[M+H-H2O]+ 111.15376 128.5
[M+HCOO]- 173.15470 152.7
[M+CH3COO]- 187.17035 179.1
[M+Na-2H]- 149.13117 134.7
[M]+ 128.15595 133.3
[M]- 128.15705 133.3
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