CID 182098

9-ethynylphenanthrene

Structural Information

Molecular Formula
C16H10
SMILES
C#CC1=CC2=CC=CC=C2C3=CC=CC=C31
InChI
InChI=1S/C16H10/c1-2-12-11-13-7-3-4-9-15(13)16-10-6-5-8-14(12)16/h1,3-11H
InChIKey
FMKVRRYQWWPOAL-UHFFFAOYSA-N
Compound name
9-ethynylphenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

136
Patents

202.07825 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.085526 149.9
[M+Na]+ 225.067468 163.6
[M-H]- 201.070974 153.6
[M+NH4]+ 220.112073 169.0
[M+K]+ 241.041408 153.5
[M+H-H2O]+ 185.075510 137.8
[M+HCOO]- 247.076451 167.4
[M+CH3COO]- 261.092101 161.9
[M+Na-2H]- 223.052916 158.0
[M]+ 202.07770142 145.5
[M]- 202.07879858 145.5
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