CID 3012993

Chembl310098

Structural Information

Molecular Formula
C16H13ClF3NO4
SMILES
CN(CC(=O)O)C(=O)C1=C(C=CC2=C1C=CC(=C2C(F)(F)F)OC)Cl
InChI
InChI=1S/C16H13ClF3NO4/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
SWMYMKDCBUBYCT-UHFFFAOYSA-N
Compound name
2-[[2-chloro-6-methoxy-5-(trifluoromethyl)naphthalene-1-carbonyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

375.04852 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.05580 176.7
[M+Na]+ 398.03774 186.2
[M-H]- 374.04124 178.0
[M+NH4]+ 393.08234 190.9
[M+K]+ 414.01168 182.3
[M+H-H2O]+ 358.04578 168.8
[M+HCOO]- 420.04672 188.9
[M+CH3COO]- 434.06237 219.6
[M+Na-2H]- 396.02319 177.7
[M]+ 375.04797 179.7
[M]- 375.04907 179.7
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.