CID 123360

4-phenyl-1-butyne

Structural Information

Molecular Formula
C10H10
SMILES
C#CCCC1=CC=CC=C1
InChI
InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h1,4-6,8-9H,3,7H2
InChIKey
QDEOKXOYHYUKMS-UHFFFAOYSA-N
Compound name
but-3-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1773
Patents

130.07825 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.085526 127.6
[M+Na]+ 153.067468 137.6
[M-H]- 129.070974 129.7
[M+NH4]+ 148.112073 147.3
[M+K]+ 169.041408 133.3
[M+H-H2O]+ 113.075510 116.4
[M+HCOO]- 175.076451 146.2
[M+CH3COO]- 189.092101 182.0
[M+Na-2H]- 151.052916 134.5
[M]+ 130.07770142 122.0
[M]- 130.07879858 122.0
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