CID 390819

Nsc688821

Structural Information

Molecular Formula
C17H10Cl2F3N3O2
SMILES
C1=CC(=C(C=C1CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)O)Cl)Cl
InChI
InChI=1S/C17H10Cl2F3N3O2/c18-10-3-1-8(5-11(10)19)7-23-15-14(16(26)27)24-12-4-2-9(17(20,21)22)6-13(12)25-15/h1-6H,7H2,(H,23,25)(H,26,27)
InChIKey
LMUHFEAYMZYYDR-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

415.01022 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.01750 186.4
[M+Na]+ 437.99944 197.7
[M-H]- 414.00294 186.2
[M+NH4]+ 433.04404 196.0
[M+K]+ 453.97338 189.2
[M+H-H2O]+ 398.00748 176.0
[M+HCOO]- 460.00842 191.5
[M+CH3COO]- 474.02407 222.1
[M+Na-2H]- 435.98489 189.6
[M]+ 415.00967 187.5
[M]- 415.01077 187.5
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

patents stripe