CID 3724921

3,3-dimethylpentanal

Structural Information

Molecular Formula
C7H14O
SMILES
CCC(C)(C)CC=O
InChI
InChI=1S/C7H14O/c1-4-7(2,3)5-6-8/h6H,4-5H2,1-3H3
InChIKey
HPKCSWORDUPIJS-UHFFFAOYSA-N
Compound name
3,3-dimethylpentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

853
Patents

114.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.11174 125.0
[M+Na]+ 137.09368 135.7
[M+NH4]+ 132.13828 133.3
[M+K]+ 153.06762 130.2
[M-H]- 113.09718 124.3
[M+Na-2H]- 135.07913 129.3
[M]+ 114.10391 126.3
[M]- 114.10501 126.3
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