CID 3007278

Schembl5148422

Structural Information

Molecular Formula
C19H14Cl2N2O4
SMILES
COC(=O)C1=CC=CC=C1C2=NOC(=C2)C3=CC(=CC=C3)NC(=O)C(Cl)Cl
InChI
InChI=1S/C19H14Cl2N2O4/c1-26-19(25)14-8-3-2-7-13(14)15-10-16(27-23-15)11-5-4-6-12(9-11)22-18(24)17(20)21/h2-10,17H,1H3,(H,22,24)
InChIKey
NWWTZDDLOOCEJU-UHFFFAOYSA-N
Compound name
methyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

404.03305 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04033 191.1
[M+Na]+ 427.02227 199.0
[M-H]- 403.02577 200.1
[M+NH4]+ 422.06687 201.6
[M+K]+ 442.99621 194.6
[M+H-H2O]+ 387.03031 182.9
[M+HCOO]- 449.03125 203.2
[M+CH3COO]- 463.04690 219.6
[M+Na-2H]- 425.00772 190.7
[M]+ 404.03250 197.8
[M]- 404.03360 197.8
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

patents stripe