CID 136908

1-phenyl-1-hexyne

Structural Information

Molecular Formula
C12H14
SMILES
CCCCC#CC1=CC=CC=C1
InChI
InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4H2,1H3
InChIKey
VBRLZTLFLNZEPZ-UHFFFAOYSA-N
Compound name
hex-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

673
Patents

158.10954 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.11682 136.3
[M+Na]+ 181.09876 145.7
[M-H]- 157.10226 138.2
[M+NH4]+ 176.14336 155.2
[M+K]+ 197.07270 140.9
[M+H-H2O]+ 141.10680 124.8
[M+HCOO]- 203.10774 154.3
[M+CH3COO]- 217.12339 186.2
[M+Na-2H]- 179.08421 142.1
[M]+ 158.10899 131.2
[M]- 158.11009 131.2
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.