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

4755
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

literature stripe

Patent stripe

patents stripe