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]+ 271.11174 169.9
[M+Na]+ 293.09368 182.8
[M-H]- 269.09718 172.7
[M+NH4]+ 288.13828 187.6
[M+K]+ 309.06762 171.1
[M+H-H2O]+ 253.10172 156.6
[M+HCOO]- 315.10266 184.6
[M+CH3COO]- 329.11831 180.1
[M+Na-2H]- 291.07913 177.4
[M]+ 270.10391 168.9
[M]- 270.10501 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