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

708
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

literature stripe

Patent stripe

patents stripe