CID 5140172

477320-34-6

Structural Information

Molecular Formula
C17H12BrF3N2O3
SMILES
CCOC(=O)C1=C(C2=C(O1)N=C(C=C2C(F)(F)F)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C17H12BrF3N2O3/c1-2-25-16(24)14-13(22)12-10(17(19,20)21)7-11(23-15(12)26-14)8-3-5-9(18)6-4-8/h3-7H,2,22H2,1H3
InChIKey
CKQZGUMMVVEKRS-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.99835 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.00563 194.6
[M+Na]+ 450.98757 208.3
[M-H]- 426.99107 201.1
[M+NH4]+ 446.03217 208.6
[M+K]+ 466.96151 196.5
[M+H-H2O]+ 410.99561 190.5
[M+HCOO]- 472.99655 210.5
[M+CH3COO]- 487.01220 222.3
[M+Na-2H]- 448.97302 197.1
[M]+ 427.99780 214.3
[M]- 427.99890 214.3
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.