CID 70467

2,2,5-trimethylhex-4-enal

Structural Information

Molecular Formula
C9H16O
SMILES
CC(=CCC(C)(C)C=O)C
InChI
InChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7-10/h5,7H,6H2,1-4H3
InChIKey
TVJYZLLDEHOCJE-UHFFFAOYSA-N
Compound name
2,2,5-trimethylhex-4-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

140.12012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 131.9
[M+Na]+ 163.10934 138.9
[M-H]- 139.11284 132.3
[M+NH4]+ 158.15394 154.0
[M+K]+ 179.08328 138.1
[M+H-H2O]+ 123.11738 128.1
[M+HCOO]- 185.11832 152.9
[M+CH3COO]- 199.13397 176.9
[M+Na-2H]- 161.09479 137.0
[M]+ 140.11957 133.3
[M]- 140.12067 133.3
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