CID 89226

3,5-dimethylhexanal

Structural Information

Molecular Formula
C8H16O
SMILES
CC(C)CC(C)CC=O
InChI
InChI=1S/C8H16O/c1-7(2)6-8(3)4-5-9/h5,7-8H,4,6H2,1-3H3
InChIKey
VWLITJGXNSANSN-UHFFFAOYSA-N
Compound name
3,5-dimethylhexanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

128.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.12740 129.9
[M+Na]+ 151.10934 136.2
[M-H]- 127.11284 130.1
[M+NH4]+ 146.15394 152.2
[M+K]+ 167.08328 136.3
[M+H-H2O]+ 111.11738 125.5
[M+HCOO]- 173.11832 151.5
[M+CH3COO]- 187.13397 176.1
[M+Na-2H]- 149.09479 133.5
[M]+ 128.11957 131.4
[M]- 128.12067 131.4
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