CID 11768698

Pent-4-yn-2-ylbenzene

Structural Information

Molecular Formula
C11H12
SMILES
CC(CC#C)C1=CC=CC=C1
InChI
InChI=1S/C11H12/c1-3-7-10(2)11-8-5-4-6-9-11/h1,4-6,8-10H,7H2,2H3
InChIKey
AUIWPPHOKHFQMB-UHFFFAOYSA-N
Compound name
pent-4-yn-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

144.0939 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.10118 132.9
[M+Na]+ 167.08312 142.3
[M-H]- 143.08662 134.9
[M+NH4]+ 162.12772 152.0
[M+K]+ 183.05706 138.0
[M+H-H2O]+ 127.09116 121.5
[M+HCOO]- 189.09210 150.2
[M+CH3COO]- 203.10775 185.4
[M+Na-2H]- 165.06857 138.0
[M]+ 144.09335 127.0
[M]- 144.09445 127.0
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

patents stripe