CID 130495641

1-ethyl-4-ethynyl-2-methylbenzene

Structural Information

Molecular Formula
C11H12
SMILES
CCC1=C(C=C(C=C1)C#C)C
InChI
InChI=1S/C11H12/c1-4-10-6-7-11(5-2)9(3)8-10/h1,6-8H,5H2,2-3H3
InChIKey
JFJKLSLOCFYYBT-UHFFFAOYSA-N
Compound name
1-ethyl-4-ethynyl-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.0939 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.101176 129.9
[M+Na]+ 167.083118 141.2
[M-H]- 143.086624 132.7
[M+NH4]+ 162.127723 149.7
[M+K]+ 183.057058 136.9
[M+H-H2O]+ 127.091160 119.1
[M+HCOO]- 189.092101 148.3
[M+CH3COO]- 203.107751 186.6
[M+Na-2H]- 165.068566 135.1
[M]+ 144.09335142 125.4
[M]- 144.09444858 125.4
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.