CID 3653680

3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-4-methyl-6h-benzo[c]chromen-6-one

Structural Information

Molecular Formula
C21H11F3N2O7
SMILES
CC1=C(C=CC2=C1OC(=O)C3=CC=CC=C23)OC4=C(C=C(C=C4[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C21H11F3N2O7/c1-10-17(7-6-13-12-4-2-3-5-14(12)20(27)33-18(10)13)32-19-15(25(28)29)8-11(21(22,23)24)9-16(19)26(30)31/h2-9H,1H3
InChIKey
FXQHINYLEWSQFO-UHFFFAOYSA-N
Compound name
3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-4-methylbenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.05185 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.05913 202.0
[M+Na]+ 483.04107 209.6
[M-H]- 459.04457 208.0
[M+NH4]+ 478.08567 208.5
[M+K]+ 499.01501 198.4
[M+H-H2O]+ 443.04911 197.8
[M+HCOO]- 505.05005 219.6
[M+CH3COO]- 519.06570 223.4
[M+Na-2H]- 481.02652 212.0
[M]+ 460.05130 201.9
[M]- 460.05240 201.9
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.