CID 91972178

1-[(2-propynyloxy)methyl]pyrene

Structural Information

Molecular Formula
C20H14O
SMILES
C#CCOCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C20H14O/c1-2-12-21-13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h1,3-11H,12-13H2
InChIKey
PHLBHJYVJNAPAY-UHFFFAOYSA-N
Compound name
1-(prop-2-ynoxymethyl)pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.10446 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.111736 169.9
[M+Na]+ 293.093678 182.8
[M-H]- 269.097184 172.7
[M+NH4]+ 288.138283 187.6
[M+K]+ 309.067618 171.1
[M+H-H2O]+ 253.101720 156.6
[M+HCOO]- 315.102661 184.6
[M+CH3COO]- 329.118311 180.1
[M+Na-2H]- 291.079126 177.4
[M]+ 270.10391142 168.9
[M]- 270.10500858 168.9
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

patents stripe