CID 5368356

1,5-heptadien-3-yne

Structural Information

Molecular Formula
C7H8
SMILES
C/C=C/C#CC=C
InChI
InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4,6H,1H2,2H3/b6-4+
InChIKey
AIKGMUZHUHXBCF-GQCTYLIASA-N
Compound name
(5E)-hepta-1,5-dien-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

92.0626 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.069876 117.9
[M+Na]+ 115.051818 128.1
[M-H]- 91.055324 118.0
[M+NH4]+ 110.096423 139.4
[M+K]+ 131.025758 125.3
[M+H-H2O]+ 75.059860 108.2
[M+HCOO]- 137.060801 136.4
[M+CH3COO]- 151.076451 174.7
[M+Na-2H]- 113.037266 124.2
[M]+ 92.06205142 112.3
[M]- 92.06314858 112.3
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