CID 523230

2,2-dimethylhexanal

Structural Information

Molecular Formula
C8H16O
SMILES
CCCCC(C)(C)C=O
InChI
InChI=1S/C8H16O/c1-4-5-6-8(2,3)7-9/h7H,4-6H2,1-3H3
InChIKey
PGEITMLMCONAGQ-UHFFFAOYSA-N
Compound name
2,2-dimethylhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
Patents

128.12012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.12740 129.0
[M+Na]+ 151.10934 136.3
[M-H]- 127.11284 129.4
[M+NH4]+ 146.15394 151.6
[M+K]+ 167.08328 135.9
[M+H-H2O]+ 111.11738 125.2
[M+HCOO]- 173.11832 151.1
[M+CH3COO]- 187.13397 174.7
[M+Na-2H]- 149.09479 135.9
[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