CID 53421832

946426-88-6

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₃

SMILES

COC(=O)C1=C(ON=C1C2=C(C=CC=C2Cl)Cl)C3CC3

InChI

InChI=1S/C14H11Cl2NO3/c1-19-14(18)11-12(17-20-13(11)7-5-6-7)10-8(15)3-2-4-9(10)16/h2-4,7H,5-6H2,1H3

InChIKey

IPBRHVDRTRBACF-UHFFFAOYSA-N

Compound name

methyl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 311.0116 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.018876	162.5
[M+Na]+	334.000818	174.7
[M-H]-	310.004324	171.9
[M+NH4]+	329.045423	173.3
[M+K]+	349.974758	169.7
[M+H-H2O]+	294.008860	155.9
[M+HCOO]-	356.009801	175.7
[M+CH3COO]-	370.025451	203.7
[M+Na-2H]-	331.986266	163.9
[M]+	311.01105142	171.6
[M]-	311.01214858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe