CID 3012989

Chembl183498

Structural Information

Molecular Formula
C19H15BrF3NO6
SMILES
COC1=C(C2=C(C=C1)C(=C(C=C2)Br)C(=O)N(CC(=O)O)C(=O)OCC=C)C(F)(F)F
InChI
InChI=1S/C19H15BrF3NO6/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/h3-7H,1,8-9H2,2H3,(H,25,26)
InChIKey
HJEDEMPZKGZJIK-UHFFFAOYSA-N
Compound name
2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-prop-2-enoxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.00348 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.01076 201.5
[M+Na]+ 511.99270 210.6
[M-H]- 487.99620 204.2
[M+NH4]+ 507.03730 213.1
[M+K]+ 527.96664 199.9
[M+H-H2O]+ 472.00074 197.0
[M+HCOO]- 534.00168 214.0
[M+CH3COO]- 548.01733 234.0
[M+Na-2H]- 509.97815 200.8
[M]+ 489.00293 221.2
[M]- 489.00403 221.2
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.