CID 571084

Benzoximate

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₅

SMILES

CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3

InChIKey

BZMIHNKNQJJVRO-UHFFFAOYSA-N

Compound name

[C-(3-chloro-2,6-dimethoxyphenyl)-N-ethoxycarbonimidoyl] benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 17208
Patents: 363.08734 Da
Monoisotopic Mass: 4.7
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]+	364.09462	181.3
[M+Na]+	386.07656	189.0
[M-H]-	362.08006	189.6
[M+NH4]+	381.12116	195.2
[M+K]+	402.05050	186.4
[M+H-H2O]+	346.08460	173.3
[M+HCOO]-	408.08554	201.9
[M+CH3COO]-	422.10119	217.0
[M+Na-2H]-	384.06201	183.4
[M]+	363.08679	190.8
[M]-	363.08789	190.8

Literature stripe

literature stripe

Patent stripe

patents stripe