CID 3017390

4-methylhex-5-enal

Structural Information

Molecular Formula
C7H12O
SMILES
CC(CCC=O)C=C
InChI
InChI=1S/C7H12O/c1-3-7(2)5-4-6-8/h3,6-7H,1,4-5H2,2H3
InChIKey
ONNBZNJCHJAMQS-UHFFFAOYSA-N
Compound name
4-methylhex-5-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

112.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 123.3
[M+Na]+ 135.078028 130.5
[M-H]- 111.081534 123.6
[M+NH4]+ 130.122633 146.2
[M+K]+ 151.051968 129.9
[M+H-H2O]+ 95.086070 119.1
[M+HCOO]- 157.087011 146.5
[M+CH3COO]- 171.102661 171.3
[M+Na-2H]- 133.063476 128.8
[M]+ 112.08826142 124.4
[M]- 112.08935858 124.4
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