CID 23286489

Schembl7563443

Structural Information

Molecular Formula
C9H14O
SMILES
CC(=CCCC(=C)C=O)C
InChI
InChI=1S/C9H14O/c1-8(2)5-4-6-9(3)7-10/h5,7H,3-4,6H2,1-2H3
InChIKey
UJTJTXJBWIUVFH-UHFFFAOYSA-N
Compound name
6-methyl-2-methylidenehept-5-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

138.10446 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 131.2
[M+Na]+ 161.09368 137.8
[M-H]- 137.09718 131.4
[M+NH4]+ 156.13828 153.0
[M+K]+ 177.06762 136.4
[M+H-H2O]+ 121.10172 126.9
[M+HCOO]- 183.10266 153.0
[M+CH3COO]- 197.11831 176.5
[M+Na-2H]- 159.07913 134.4
[M]+ 138.10391 131.7
[M]- 138.10501 131.7
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