CID 13176

820-54-2

Structural Information

Molecular Formula
C7H8
SMILES
CC(=C)C#CC=C
InChI
InChI=1S/C7H8/c1-4-5-6-7(2)3/h4H,1-2H2,3H3
InChIKey
JDIZEHGMNIBSPL-UHFFFAOYSA-N
Compound name
2-methylhexa-1,5-dien-3-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

92.0626 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.069876 118.7
[M+Na]+ 115.05182 128.6
[M-H]- 91.055324 118.8
[M+NH4]+ 110.09642 140.1
[M+K]+ 131.02576 126.2
[M+H-H2O]+ 75.059860 109.0
[M+HCOO]- 137.06080 136.3
[M+CH3COO]- 151.07645 176.0
[M+Na-2H]- 113.03727 123.8
[M]+ 92.062051 112.6
[M]- 92.063149 112.6
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

No patent data available for this compound.