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

literature stripe

Patent stripe

patents stripe