CID 18591

2-methyloctane

Structural Information

Molecular Formula
C9H20
SMILES
CCCCCCC(C)C
InChI
InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
InChIKey
ZUBZATZOEPUUQF-UHFFFAOYSA-N
Compound name
2-methyloctane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

20
References

27988
Patents

128.1565 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.16378 132.7
[M+Na]+ 151.14572 138.5
[M-H]- 127.14922 132.7
[M+NH4]+ 146.19032 155.2
[M+K]+ 167.11966 138.2
[M+H-H2O]+ 111.15376 128.2
[M+HCOO]- 173.15470 154.6
[M+CH3COO]- 187.17035 177.4
[M+Na-2H]- 149.13117 137.1
[M]+ 128.15595 134.6
[M]- 128.15705 134.6
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