CID 3012994

Chembl316179

Structural Information

Molecular Formula
C16H13BrF3NO4
SMILES
CN(CC(=O)O)C(=O)C1=C(C=CC2=C1C=CC(=C2C(F)(F)F)OC)Br
InChI
InChI=1S/C16H13BrF3NO4/c1-21(7-12(22)23)15(24)13-8-4-6-11(25-2)14(16(18,19)20)9(8)3-5-10(13)17/h3-6H,7H2,1-2H3,(H,22,23)
InChIKey
PIWUUKBGCBIQOV-UHFFFAOYSA-N
Compound name
2-[[2-bromo-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

418.998 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.00528 187.1
[M+Na]+ 441.98722 197.7
[M-H]- 417.99072 190.4
[M+NH4]+ 437.03182 201.9
[M+K]+ 457.96116 186.7
[M+H-H2O]+ 401.99526 183.3
[M+HCOO]- 463.99620 200.9
[M+CH3COO]- 478.01185 223.5
[M+Na-2H]- 439.97267 188.4
[M]+ 418.99745 205.4
[M]- 418.99855 205.4
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