CID 39631

Brn 1038242

Structural Information

Molecular Formula
C21H18FNO3
SMILES
C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)F)C4=CC5=C(C=C4N2)OCO5
InChI
InChI=1S/C21H18FNO3/c22-13-7-5-12(6-8-13)21(24)14-3-1-2-4-16-20(14)15-9-18-19(26-11-25-18)10-17(15)23-16/h5-10,14,23H,1-4,11H2
InChIKey
QASJGHPZMLTRCV-UHFFFAOYSA-N
Compound name
13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl-(4-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.12708 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13436 178.2
[M+Na]+ 374.11630 186.2
[M-H]- 350.11980 186.9
[M+NH4]+ 369.16090 192.4
[M+K]+ 390.09024 184.5
[M+H-H2O]+ 334.12434 172.6
[M+HCOO]- 396.12528 192.1
[M+CH3COO]- 410.14093 188.5
[M+Na-2H]- 372.10175 179.0
[M]+ 351.12653 175.5
[M]- 351.12763 175.5
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

No patent data available for this compound.