CID 5364798

3-hepten-2-one, 3-methyl-

Structural Information

Molecular Formula
C8H14O
SMILES
CCC/C=C(\C)/C(=O)C
InChI
InChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6+
InChIKey
IZBMUZVSTLWUTH-VOTSOKGWSA-N
Compound name
(E)-3-methylhept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

126.10446 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 128.3
[M+Na]+ 149.09368 135.0
[M-H]- 125.09718 128.6
[M+NH4]+ 144.13828 150.7
[M+K]+ 165.06762 134.5
[M+H-H2O]+ 109.10172 124.0
[M+HCOO]- 171.10266 150.2
[M+CH3COO]- 185.11831 174.4
[M+Na-2H]- 147.07913 132.0
[M]+ 126.10391 129.0
[M]- 126.10501 129.0
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