CID 106457

3,3,5-trimethylhexanal

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

40
Patents

142.13577 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.143046 133.5
[M+Na]+ 165.124988 140.1
[M-H]- 141.128494 133.8
[M+NH4]+ 160.169593 155.5
[M+K]+ 181.098928 139.9
[M+H-H2O]+ 125.133030 129.6
[M+HCOO]- 187.133971 154.3
[M+CH3COO]- 201.149621 178.6
[M+Na-2H]- 163.110436 138.6
[M]+ 142.13522142 135.6
[M]- 142.13631858 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe