CID 390818

Nsc688820

Structural Information

Molecular Formula
C18H14F3N3O3
SMILES
COC1=CC=C(C=C1)CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)O
InChI
InChI=1S/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26)
InChIKey
JWXHIZDIJHFSIP-UHFFFAOYSA-N
Compound name
3-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

377.09872 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10600 185.9
[M+Na]+ 400.08794 194.6
[M-H]- 376.09144 186.1
[M+NH4]+ 395.13254 195.0
[M+K]+ 416.06188 188.8
[M+H-H2O]+ 360.09598 173.7
[M+HCOO]- 422.09692 200.2
[M+CH3COO]- 436.11257 218.5
[M+Na-2H]- 398.07339 190.2
[M]+ 377.09817 184.2
[M]- 377.09927 184.2
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