CID 13176

Methyl divinyl acetylene

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

2
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

literature stripe

Patent stripe

patents stripe