CID 44138172

4s-methyl-1-hepten-3-one

Structural Information

Molecular Formula
C8H14O
SMILES
CCC[C@H](C)C(=O)C=C
InChI
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h5,7H,2,4,6H2,1,3H3/t7-/m0/s1
InChIKey
FMZDFRXBZBPNSU-ZETCQYMHSA-N
Compound name
(4S)-4-methylhept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

126.10446 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 128.1
[M+Na]+ 149.09368 134.7
[M-H]- 125.09718 128.4
[M+NH4]+ 144.13828 150.4
[M+K]+ 165.06762 134.2
[M+H-H2O]+ 109.10172 123.8
[M+HCOO]- 171.10266 150.0
[M+CH3COO]- 185.11831 175.1
[M+Na-2H]- 147.07913 131.8
[M]+ 126.10391 128.9
[M]- 126.10501 128.9
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

No patent data available for this compound.