CID 688586

7-methoxy-4-(trifluoromethyl)coumarin

Structural Information

Molecular Formula
C11H7F3O3
SMILES
COC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
InChI
InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(11(12,13)14)5-10(15)17-9(7)4-6/h2-5H,1H3
InChIKey
HAZHUELNIGDYQH-UHFFFAOYSA-N
Compound name
7-methoxy-4-(trifluoromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

735
Patents

244.03473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04201 145.0
[M+Na]+ 267.02395 156.8
[M-H]- 243.02745 147.5
[M+NH4]+ 262.06855 162.9
[M+K]+ 282.99789 154.8
[M+H-H2O]+ 227.03199 136.8
[M+HCOO]- 289.03293 163.9
[M+CH3COO]- 303.04858 191.6
[M+Na-2H]- 265.00940 153.2
[M]+ 244.03418 145.8
[M]- 244.03528 145.8
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