CID 74573

5-phenyl-1-pentyne

Structural Information

Molecular Formula
C11H12
SMILES
C#CCCCC1=CC=CC=C1
InChI
InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,3,5,8H2
InChIKey
KOSORCNALVBYBP-UHFFFAOYSA-N
Compound name
pent-4-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

610
Patents

144.0939 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.10118 131.6
[M+Na]+ 167.08312 141.3
[M-H]- 143.08662 133.6
[M+NH4]+ 162.12772 150.8
[M+K]+ 183.05706 136.7
[M+H-H2O]+ 127.09116 120.2
[M+HCOO]- 189.09210 149.9
[M+CH3COO]- 203.10775 184.7
[M+Na-2H]- 165.06857 138.0
[M]+ 144.09335 126.4
[M]- 144.09445 126.4
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.