CID 985377

Ethyl 4-(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido)benzoate

Structural Information

Molecular Formula
C20H17ClN2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(ON=C2C3=CC=CC=C3Cl)C
InChI
InChI=1S/C20H17ClN2O4/c1-3-26-20(25)13-8-10-14(11-9-13)22-19(24)17-12(2)27-23-18(17)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3,(H,22,24)
InChIKey
AESRNHRINLCZHF-UHFFFAOYSA-N
Compound name
ethyl 4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

384.08768 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09496 190.5
[M+Na]+ 407.07690 198.9
[M-H]- 383.08040 200.4
[M+NH4]+ 402.12150 201.7
[M+K]+ 423.05084 194.8
[M+H-H2O]+ 367.08494 181.7
[M+HCOO]- 429.08588 208.3
[M+CH3COO]- 443.10153 218.9
[M+Na-2H]- 405.06235 190.6
[M]+ 384.08713 197.1
[M]- 384.08823 197.1
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