CID 101149749

Ns00117085

Structural Information

Molecular Formula
C19H9F9O3
SMILES
C1=CC(=C(C=C1C(F)(F)F)COC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H9F9O3/c20-17(21,22)10-1-4-13(18(23,24)25)9(5-10)8-30-11-2-3-12-14(19(26,27)28)7-16(29)31-15(12)6-11/h1-7H,8H2
InChIKey
PCBGILKQGDYJAY-UHFFFAOYSA-N
Compound name
7-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.0408 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.048076 200.7
[M+Na]+ 479.030018 213.2
[M-H]- 455.033524 198.7
[M+NH4]+ 474.074623 209.4
[M+K]+ 495.003958 207.5
[M+H-H2O]+ 439.038060 185.4
[M+HCOO]- 501.039001 208.0
[M+CH3COO]- 515.054651 230.2
[M+Na-2H]- 477.015466 203.1
[M]+ 456.04025142 193.5
[M]- 456.04134858 193.5
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

No patent data available for this compound.