CID 3020399

2,4-dimethylhept-2-enal

Structural Information

Molecular Formula
C9H16O
SMILES
CCCC(C)C=C(C)C=O
InChI
InChI=1S/C9H16O/c1-4-5-8(2)6-9(3)7-10/h6-8H,4-5H2,1-3H3
InChIKey
OHHBZXXERXNTNR-UHFFFAOYSA-N
Compound name
2,4-dimethylhept-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

140.12012 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 133.0
[M+Na]+ 163.109338 139.3
[M-H]- 139.112844 133.1
[M+NH4]+ 158.153943 154.9
[M+K]+ 179.083278 138.5
[M+H-H2O]+ 123.117380 128.6
[M+HCOO]- 185.118321 154.6
[M+CH3COO]- 199.133971 177.5
[M+Na-2H]- 161.094786 136.2
[M]+ 140.11957142 134.2
[M]- 140.12066858 134.2
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