CID 11062394

3,3-dimethylhex-5-enal

Structural Information

Molecular Formula
C8H14O
SMILES
CC(C)(CC=C)CC=O
InChI
InChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h4,7H,1,5-6H2,2-3H3
InChIKey
KJQUCRKOALWQCH-UHFFFAOYSA-N
Compound name
3,3-dimethylhex-5-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

126.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.111736 127.3
[M+Na]+ 149.093678 134.8
[M-H]- 125.097184 127.7
[M+NH4]+ 144.138283 149.9
[M+K]+ 165.067618 133.8
[M+H-H2O]+ 109.101720 123.6
[M+HCOO]- 171.102661 149.6
[M+CH3COO]- 185.118311 173.7
[M+Na-2H]- 147.079126 134.2
[M]+ 126.10391142 129.0
[M]- 126.10500858 129.0
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