CID 4179519

3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)-4h-chromen-7-yl acetate

Structural Information

Molecular Formula
C18H10F3NO7
SMILES
CC(=O)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H10F3NO7/c1-9(23)27-12-6-7-13-14(8-12)29-17(18(19,20)21)16(15(13)24)28-11-4-2-10(3-5-11)22(25)26/h2-8H,1H3
InChIKey
TWPOROOJFUJDQY-UHFFFAOYSA-N
Compound name
[3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.04092 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.04820 186.2
[M+Na]+ 432.03014 194.9
[M-H]- 408.03364 191.5
[M+NH4]+ 427.07474 195.3
[M+K]+ 448.00408 189.0
[M+H-H2O]+ 392.03818 179.4
[M+HCOO]- 454.03912 204.1
[M+CH3COO]- 468.05477 216.2
[M+Na-2H]- 430.01559 192.9
[M]+ 409.04037 187.6
[M]- 409.04147 187.6
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

No patent data available for this compound.