CID 3251198

6-phenyl-2-hexyne

Structural Information

Molecular Formula
C12H14
SMILES
CC#CCCCC1=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,4,6,9H2,1H3
InChIKey
BYQGPSNMZZGRQP-UHFFFAOYSA-N
Compound name
hex-4-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

158.10954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.116816 136.0
[M+Na]+ 181.098758 145.3
[M-H]- 157.102264 137.8
[M+NH4]+ 176.143363 154.8
[M+K]+ 197.072698 140.5
[M+H-H2O]+ 141.106800 124.4
[M+HCOO]- 203.107741 154.0
[M+CH3COO]- 217.123391 186.8
[M+Na-2H]- 179.084206 141.8
[M]+ 158.10899142 131.0
[M]- 158.11008858 131.0
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