CID 11228836

138139-82-9

Structural Information

Molecular Formula
C9H12O
SMILES
CC(C)(C)C#C/C=C/C=O
InChI
InChI=1S/C9H12O/c1-9(2,3)7-5-4-6-8-10/h4,6,8H,1-3H3/b6-4+
InChIKey
ITSLKJVPPOREBI-GQCTYLIASA-N
Compound name
(E)-6,6-dimethylhept-2-en-4-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

136.08882 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.096096 131.7
[M+Na]+ 159.078038 141.5
[M-H]- 135.081544 131.8
[M+NH4]+ 154.122643 151.7
[M+K]+ 175.051978 139.1
[M+H-H2O]+ 119.086080 121.9
[M+HCOO]- 181.087021 148.4
[M+CH3COO]- 195.102671 182.1
[M+Na-2H]- 157.063486 137.2
[M]+ 136.08827142 127.6
[M]- 136.08936858 127.6
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