CID 154905

1-ethynylpyrene

Structural Information

Molecular Formula
C18H10
SMILES
C#CC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C18H10/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h1,3-11H
InChIKey
VEBUBSLYGRMOSZ-UHFFFAOYSA-N
Compound name
1-ethynylpyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

39
References

195
Patents

226.07825 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08553 158.6
[M+Na]+ 249.06747 172.6
[M-H]- 225.07097 161.9
[M+NH4]+ 244.11207 178.1
[M+K]+ 265.04141 160.6
[M+H-H2O]+ 209.07551 146.0
[M+HCOO]- 271.07645 173.9
[M+CH3COO]- 285.09210 169.8
[M+Na-2H]- 247.05292 167.2
[M]+ 226.07770 155.8
[M]- 226.07880 155.8
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