CID 3012986

Chembl82516

Structural Information

Molecular Formula
C18H15BrF3NO6
SMILES
CCOC(=O)N(CC(=O)O)C(=O)C1=C(C=CC2=C1C=CC(=C2C(F)(F)F)OC)Br
InChI
InChI=1S/C18H15BrF3NO6/c1-3-29-17(27)23(8-13(24)25)16(26)14-9-5-7-12(28-2)15(18(20,21)22)10(9)4-6-11(14)19/h4-7H,3,8H2,1-2H3,(H,24,25)
InChIKey
IKKZDPFNPMYMAB-UHFFFAOYSA-N
Compound name
2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-ethoxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

477.00348 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.01076 198.6
[M+Na]+ 499.99270 207.9
[M-H]- 475.99620 201.5
[M+NH4]+ 495.03730 210.8
[M+K]+ 515.96664 198.0
[M+H-H2O]+ 460.00074 194.2
[M+HCOO]- 522.00168 211.3
[M+CH3COO]- 536.01733 232.0
[M+Na-2H]- 497.97815 198.4
[M]+ 477.00293 218.7
[M]- 477.00403 218.7
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.