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

854
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

literature stripe

Patent stripe

patents stripe