CID 79636

2,2-dimethyl-4-pentenal

Structural Information

Molecular Formula
C7H12O
SMILES
CC(C)(CC=C)C=O
InChI
InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3
InChIKey
DXSDIWHOOOBQTJ-UHFFFAOYSA-N
Compound name
2,2-dimethylpent-4-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

880
Patents

112.08881 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 122.6
[M+Na]+ 135.07803 130.5
[M-H]- 111.08153 123.2
[M+NH4]+ 130.12263 145.7
[M+K]+ 151.05197 129.8
[M+H-H2O]+ 95.086070 119.1
[M+HCOO]- 157.08701 145.2
[M+CH3COO]- 171.10266 170.7
[M+Na-2H]- 133.06348 130.0
[M]+ 112.08826 123.9
[M]- 112.08936 123.9
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