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]+ 457.04808 200.7
[M+Na]+ 479.03002 213.2
[M-H]- 455.03352 198.7
[M+NH4]+ 474.07462 209.4
[M+K]+ 495.00396 207.5
[M+H-H2O]+ 439.03806 185.4
[M+HCOO]- 501.03900 208.0
[M+CH3COO]- 515.05465 230.2
[M+Na-2H]- 477.01547 203.1
[M]+ 456.04025 193.5
[M]- 456.04135 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.