CID 569164

2-methyl-3-methylidenehept-1-en-5-yne

Structural Information

Molecular Formula
C9H12
SMILES
CC#CCC(=C)C(=C)C
InChI
InChI=1S/C9H12/c1-5-6-7-9(4)8(2)3/h2,4,7H2,1,3H3
InChIKey
MYTVFGSTXPHJTF-UHFFFAOYSA-N
Compound name
2-methyl-3-methylidenehept-1-en-5-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

120.0939 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.101176 127.4
[M+Na]+ 143.083118 136.3
[M-H]- 119.086624 127.3
[M+NH4]+ 138.127723 147.6
[M+K]+ 159.057058 133.7
[M+H-H2O]+ 103.091160 117.3
[M+HCOO]- 165.092101 143.5
[M+CH3COO]- 179.107751 182.8
[M+Na-2H]- 141.068566 130.3
[M]+ 120.09335142 121.4
[M]- 120.09444858 121.4
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.