CID 13511913

2,4,4-trimethylpentanal

Structural Information

Molecular Formula
C8H16O
SMILES
CC(CC(C)(C)C)C=O
InChI
InChI=1S/C8H16O/c1-7(6-9)5-8(2,3)4/h6-7H,5H2,1-4H3
InChIKey
PJLOOIXLBYOPHW-UHFFFAOYSA-N
Compound name
2,4,4-trimethylpentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

273
Patents

128.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.12740 128.9
[M+Na]+ 151.10934 136.0
[M-H]- 127.11284 129.5
[M+NH4]+ 146.15394 151.6
[M+K]+ 167.08328 136.1
[M+H-H2O]+ 111.11738 125.2
[M+HCOO]- 173.11832 150.1
[M+CH3COO]- 187.13397 174.8
[M+Na-2H]- 149.09479 134.6
[M]+ 128.11957 130.6
[M]- 128.12067 130.6
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