CID 69328

1-phenyl-1-butyne

Structural Information

Molecular Formula
C10H10
SMILES
CCC#CC1=CC=CC=C1
InChI
InChI=1S/C10H10/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2H2,1H3
InChIKey
FFFMSANAQQVUJA-UHFFFAOYSA-N
Compound name
but-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1369
Patents

130.07825 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.085526 128.2
[M+Na]+ 153.067468 138.4
[M-H]- 129.070974 130.4
[M+NH4]+ 148.112073 148.1
[M+K]+ 169.041408 134.1
[M+H-H2O]+ 113.075510 117.1
[M+HCOO]- 175.076451 146.9
[M+CH3COO]- 189.092101 180.8
[M+Na-2H]- 151.052916 135.1
[M]+ 130.07770142 122.5
[M]- 130.07879858 122.5
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