CID 21574

3,5,5-trimethylhexanal

Structural Information

Molecular Formula
C9H18O
SMILES
CC(CC=O)CC(C)(C)C
InChI
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChIKey
WTPYRCJDOZVZON-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexanal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

4354
Patents

142.13577 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.14305 134.2
[M+Na]+ 165.12499 144.2
[M+NH4]+ 160.16959 142.1
[M+K]+ 181.09893 139.0
[M-H]- 141.12849 133.3
[M+Na-2H]- 163.11044 137.6
[M]+ 142.13522 135.3
[M]- 142.13632 135.3
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