CID 72818

Coumarin 355

Structural Information

Molecular Formula
C15H14F3NO2
SMILES
CCN1CCCC2=CC3=C(C=C21)OC(=O)C=C3C(F)(F)F
InChI
InChI=1S/C15H14F3NO2/c1-2-19-5-3-4-9-6-10-11(15(16,17)18)7-14(20)21-13(10)8-12(9)19/h6-8H,2-5H2,1H3
InChIKey
FNGKJWDTEBDTNX-UHFFFAOYSA-N
Compound name
9-ethyl-4-(trifluoromethyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

297.09766 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10494 165.3
[M+Na]+ 320.08688 175.6
[M-H]- 296.09038 166.3
[M+NH4]+ 315.13148 180.5
[M+K]+ 336.06082 171.4
[M+H-H2O]+ 280.09492 155.2
[M+HCOO]- 342.09586 178.0
[M+CH3COO]- 356.11151 203.8
[M+Na-2H]- 318.07233 171.1
[M]+ 297.09711 162.8
[M]- 297.09821 162.8
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