CID 77923

4250-81-1

Structural Information

Molecular Formula
C11H12
SMILES
CCCC#CC1=CC=CC=C1
InChI
InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3H2,1H3
InChIKey
DEGIOKWPYFOHGH-UHFFFAOYSA-N
Compound name
pent-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

605
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 132.3
[M+Na]+ 167.08312 142.1
[M-H]- 143.08662 134.3
[M+NH4]+ 162.12772 151.6
[M+K]+ 183.05706 137.5
[M+H-H2O]+ 127.09116 120.9
[M+HCOO]- 189.09210 150.6
[M+CH3COO]- 203.10775 183.5
[M+Na-2H]- 165.06857 138.6
[M]+ 144.09335 126.9
[M]- 144.09445 126.9
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.