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

748
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

literature stripe

Patent stripe

patents stripe