CID 13301833

1-ethyl-3-ethynylbenzene

Structural Information

Molecular Formula
C10H10
SMILES
CCC1=CC(=CC=C1)C#C
InChI
InChI=1S/C10H10/c1-3-9-6-5-7-10(4-2)8-9/h1,5-8H,4H2,2H3
InChIKey
QJJMPZVSYKPHNV-UHFFFAOYSA-N
Compound name
1-ethyl-3-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

130.07825 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.085526 126.8
[M+Na]+ 153.067468 137.6
[M-H]- 129.070974 129.3
[M+NH4]+ 148.112073 146.8
[M+K]+ 169.041408 133.4
[M+H-H2O]+ 113.075510 115.9
[M+HCOO]- 175.076451 145.4
[M+CH3COO]- 189.092101 182.9
[M+Na-2H]- 151.052916 133.1
[M]+ 130.07770142 121.6
[M]- 130.07879858 121.6
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