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]+ 145.10118 129.9
[M+Na]+ 167.08312 141.2
[M-H]- 143.08662 132.7
[M+NH4]+ 162.12772 149.7
[M+K]+ 183.05706 136.9
[M+H-H2O]+ 127.09116 119.1
[M+HCOO]- 189.09210 148.3
[M+CH3COO]- 203.10775 186.6
[M+Na-2H]- 165.06857 135.1
[M]+ 144.09335 125.4
[M]- 144.09445 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.