CID 35378

Clanobutin

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₄

SMILES

COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22)

InChIKey

VUPBWNXFSDRWJE-UHFFFAOYSA-N

Compound name

4-(N-(4-chlorobenzoyl)-4-methoxyanilino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 267
Patents: 347.09244 Da
Monoisotopic Mass: 2.7
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]+	348.09972	178.4
[M+Na]+	370.08166	184.5
[M-H]-	346.08516	184.9
[M+NH4]+	365.12626	191.8
[M+K]+	386.05560	180.7
[M+H-H2O]+	330.08970	170.9
[M+HCOO]-	392.09064	196.3
[M+CH3COO]-	406.10629	213.4
[M+Na-2H]-	368.06711	179.5
[M]+	347.09189	183.8
[M]-	347.09299	183.8

Literature stripe

literature stripe

Patent stripe

patents stripe