CID 389670

Nsc686047

Structural Information

Molecular Formula
C16H10F3N3O2
SMILES
C1=CC(=CC=C1C(=O)O)NC2=CN=C3C=CC(=CC3=N2)C(F)(F)F
InChI
InChI=1S/C16H10F3N3O2/c17-16(18,19)10-3-6-12-13(7-10)22-14(8-20-12)21-11-4-1-9(2-5-11)15(23)24/h1-8H,(H,21,22)(H,23,24)
InChIKey
VTIUFWPHRWWKPG-UHFFFAOYSA-N
Compound name
4-[[7-(trifluoromethyl)quinoxalin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.0725 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07978 173.2
[M+Na]+ 356.06172 182.2
[M-H]- 332.06522 173.3
[M+NH4]+ 351.10632 183.9
[M+K]+ 372.03566 175.9
[M+H-H2O]+ 316.06976 161.4
[M+HCOO]- 378.07070 188.1
[M+CH3COO]- 392.08635 209.1
[M+Na-2H]- 354.04717 179.2
[M]+ 333.07195 169.0
[M]- 333.07305 169.0
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.