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

literature stripe

Patent stripe

patents stripe