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
2
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]+ 145.101176 132.3
[M+Na]+ 167.083118 142.1
[M-H]- 143.086624 134.3
[M+NH4]+ 162.127723 151.6
[M+K]+ 183.057058 137.5
[M+H-H2O]+ 127.091160 120.9
[M+HCOO]- 189.092101 150.6
[M+CH3COO]- 203.107751 183.5
[M+Na-2H]- 165.068566 138.6
[M]+ 144.09335142 126.9
[M]- 144.09444858 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