CID 3012987

Chembl183575

Structural Information

Molecular Formula
C19H17BrF3NO6
SMILES
CCCOC(=O)N(CC(=O)O)C(=O)C1=C(C=CC2=C1C=CC(=C2C(F)(F)F)OC)Br
InChI
InChI=1S/C19H17BrF3NO6/c1-3-8-30-18(28)24(9-14(25)26)17(27)15-10-5-7-13(29-2)16(19(21,22)23)11(10)4-6-12(15)20/h4-7H,3,8-9H2,1-2H3,(H,25,26)
InChIKey
WXJZQYCCMBVGJO-UHFFFAOYSA-N
Compound name
2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-propoxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.01913 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.02641 203.3
[M+Na]+ 514.00835 212.1
[M-H]- 490.01185 206.0
[M+NH4]+ 509.05295 214.9
[M+K]+ 529.98229 202.1
[M+H-H2O]+ 474.01639 198.7
[M+HCOO]- 536.01733 215.6
[M+CH3COO]- 550.03298 234.7
[M+Na-2H]- 511.99380 202.6
[M]+ 491.01858 223.7
[M]- 491.01968 223.7
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

No patent data available for this compound.