CID 509482

4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoic acid

Structural Information

Molecular Formula
C20H13F3N2O3
SMILES
C1=CN2C3=C(C=C(C=C3)C(F)(F)F)N=C(C2=C1)COC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C20H13F3N2O3/c21-20(22,23)13-5-8-18-15(10-13)24-16(17-2-1-9-25(17)18)11-28-14-6-3-12(4-7-14)19(26)27/h1-10H,11H2,(H,26,27)
InChIKey
LYLBHNASMRWQRI-UHFFFAOYSA-N
Compound name
4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.08783 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.09511 188.2
[M+Na]+ 409.07705 198.9
[M-H]- 385.08055 190.0
[M+NH4]+ 404.12165 200.1
[M+K]+ 425.05099 192.1
[M+H-H2O]+ 369.08509 176.7
[M+HCOO]- 431.08603 202.7
[M+CH3COO]- 445.10168 197.6
[M+Na-2H]- 407.06250 191.8
[M]+ 386.08728 189.0
[M]- 386.08838 189.0
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.