CID 69601

1-phenyl-1-propyne

Structural Information

Molecular Formula
C9H8
SMILES
CC#CC1=CC=CC=C1
InChI
InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,1H3
InChIKey
GHUURDQYRGVEHX-UHFFFAOYSA-N
Compound name
prop-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

4576
Patents

116.0626 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.06988 123.8
[M+Na]+ 139.05182 134.4
[M-H]- 115.05532 126.2
[M+NH4]+ 134.09642 144.1
[M+K]+ 155.02576 130.2
[M+H-H2O]+ 99.059860 112.9
[M+HCOO]- 161.06080 142.8
[M+CH3COO]- 175.07645 178.6
[M+Na-2H]- 137.03727 131.2
[M]+ 116.06205 117.9
[M]- 116.06315 117.9
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