CID 72652

Coumarin 153

Structural Information

Molecular Formula
C16H14F3NO2
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC(=O)C=C3C(F)(F)F
InChI
InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2
InChIKey
VSSSHNJONFTXHS-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
References

4128
Patents

309.09766 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10494 169.0
[M+Na]+ 332.08688 179.9
[M+NH4]+ 327.13148 175.9
[M+K]+ 348.06082 173.4
[M-H]- 308.09038 168.2
[M+Na-2H]- 330.07233 170.4
[M]+ 309.09711 170.2
[M]- 309.09821 170.2
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