CID 575753

3-phenyl-1-propyne

Structural Information

Molecular Formula
C9H8
SMILES
C#CCC1=CC=CC=C1
InChI
InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2
InChIKey
NGKSKVYWPINGLI-UHFFFAOYSA-N
Compound name
prop-2-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

4709
Patents

116.0626 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.06988 123.5
[M+Na]+ 139.05182 134.0
[M-H]- 115.05532 125.9
[M+NH4]+ 134.09642 143.8
[M+K]+ 155.02576 129.8
[M+H-H2O]+ 99.059860 112.5
[M+HCOO]- 161.06080 142.4
[M+CH3COO]- 175.07645 179.3
[M+Na-2H]- 137.03727 130.9
[M]+ 116.06205 117.6
[M]- 116.06315 117.6
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.