CID 688126

7-(phenylacetamido)-4-(trifluoromethyl)coumarin

Structural Information

Molecular Formula
C18H12F3NO3
SMILES
C1=CC=C(C=C1)CC(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F
InChI
InChI=1S/C18H12F3NO3/c19-18(20,21)14-10-17(24)25-15-9-12(6-7-13(14)15)22-16(23)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H,22,23)
InChIKey
ADAVFBLYCHWWTK-UHFFFAOYSA-N
Compound name
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

347.07693 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08421 176.7
[M+Na]+ 370.06615 185.8
[M-H]- 346.06965 181.5
[M+NH4]+ 365.11075 189.1
[M+K]+ 386.04009 181.6
[M+H-H2O]+ 330.07419 165.8
[M+HCOO]- 392.07513 194.6
[M+CH3COO]- 406.09078 213.0
[M+Na-2H]- 368.05160 182.5
[M]+ 347.07638 175.3
[M]- 347.07748 175.3
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