CID 125653

67000-88-8

Structural Information

Molecular Formula
C21H20FO2P
SMILES
CP(=O)(OCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)F
InChI
InChI=1S/C21H20FO2P/c1-25(22,23)24-14-3-2-5-15-8-9-18-11-10-16-6-4-7-17-12-13-19(15)21(18)20(16)17/h4,6-13H,2-3,5,14H2,1H3
InChIKey
VSWBPUDGAWYALA-UHFFFAOYSA-N
Compound name
1-[4-[fluoro(methyl)phosphoryl]oxybutyl]pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

354.1185 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12578 189.7
[M+Na]+ 377.10772 197.7
[M-H]- 353.11122 191.8
[M+NH4]+ 372.15232 206.5
[M+K]+ 393.08166 191.9
[M+H-H2O]+ 337.11576 177.7
[M+HCOO]- 399.11670 211.7
[M+CH3COO]- 413.13235 219.4
[M+Na-2H]- 375.09317 194.3
[M]+ 354.11795 195.5
[M]- 354.11905 195.5
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