CID 6365635

4,6,6-trimethylhept-3-en-2-one

Structural Information

Molecular Formula
C10H18O
SMILES
C/C(=C\C(=O)C)/CC(C)(C)C
InChI
InChI=1S/C10H18O/c1-8(6-9(2)11)7-10(3,4)5/h6H,7H2,1-5H3/b8-6+
InChIKey
YQNTTZALAZYHKN-SOFGYWHQSA-N
Compound name
(E)-4,6,6-trimethylhept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

154.13577 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.14305 136.2
[M+Na]+ 177.12499 142.7
[M-H]- 153.12849 136.6
[M+NH4]+ 172.16959 157.8
[M+K]+ 193.09893 142.1
[M+H-H2O]+ 137.13303 132.4
[M+HCOO]- 199.13397 156.0
[M+CH3COO]- 213.14962 180.1
[M+Na-2H]- 175.11044 139.7
[M]+ 154.13522 137.3
[M]- 154.13632 137.3
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