CID 400211

Nsc711729

Structural Information

Molecular Formula
C21H16F3N3O2
SMILES
CCOC(=O)C1=CC=C(C=C1)NC2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4
InChI
InChI=1S/C21H16F3N3O2/c1-2-29-20(28)13-5-8-15(9-6-13)25-19-18-4-3-11-27(18)17-10-7-14(21(22,23)24)12-16(17)26-19/h3-12H,2H2,1H3,(H,25,26)
InChIKey
JHAWOXBZZNOUTE-UHFFFAOYSA-N
Compound name
ethyl 4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.11948 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12676 193.0
[M+Na]+ 422.10870 203.1
[M-H]- 398.11220 195.9
[M+NH4]+ 417.15330 204.9
[M+K]+ 438.08264 196.2
[M+H-H2O]+ 382.11674 180.9
[M+HCOO]- 444.11768 209.5
[M+CH3COO]- 458.13333 202.3
[M+Na-2H]- 420.09415 197.1
[M]+ 399.11893 193.8
[M]- 399.12003 193.8
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.