CID 5463910

2,6-dimethyloctanal

Structural Information

Molecular Formula
C10H20O
SMILES
CCC(C)CCCC(C)C=O
InChI
InChI=1S/C10H20O/c1-4-9(2)6-5-7-10(3)8-11/h8-10H,4-7H2,1-3H3
InChIKey
CBOBADCVMLMQRW-UHFFFAOYSA-N
Compound name
2,6-dimethyloctanal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

3888
Patents

156.15141 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.158686 139.3
[M+Na]+ 179.140628 144.8
[M-H]- 155.144134 139.2
[M+NH4]+ 174.185233 160.5
[M+K]+ 195.114568 144.4
[M+H-H2O]+ 139.148670 134.5
[M+HCOO]- 201.149611 160.3
[M+CH3COO]- 215.165261 182.1
[M+Na-2H]- 177.126076 141.9
[M]+ 156.15086142 141.6
[M]- 156.15195858 141.6
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