CID 3007288

Schembl5852539

Structural Information

Molecular Formula
C19H12Cl4N2O4
SMILES
COC(=O)C1=C(C(=C(C=C1)Cl)C2=NOC(=C2)C3=CC(=CC=C3)NC(=O)C(Cl)Cl)Cl
InChI
InChI=1S/C19H12Cl4N2O4/c1-28-19(27)11-5-6-12(20)15(16(11)21)13-8-14(29-25-13)9-3-2-4-10(7-9)24-18(26)17(22)23/h2-8,17H,1H3,(H,24,26)
InChIKey
QZERVGIMGJSXKW-UHFFFAOYSA-N
Compound name
methyl 2,4-dichloro-3-[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

7
Patents

471.9551 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.96238 200.9
[M+Na]+ 494.94432 209.7
[M-H]- 470.94782 207.3
[M+NH4]+ 489.98892 209.3
[M+K]+ 510.91826 205.1
[M+H-H2O]+ 454.95236 194.0
[M+HCOO]- 516.95330 201.9
[M+CH3COO]- 530.96895 230.5
[M+Na-2H]- 492.92977 197.0
[M]+ 471.95455 208.1
[M]- 471.95565 208.1
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