CID 43387

Eniclobrate

Structural Information

Molecular Formula

C₂₄H₂₄ClNO₃

SMILES

CCC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C24H24ClNO3/c1-3-24(2,23(27)28-17-20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3

InChIKey

VKNSAVOURPMBRN-UHFFFAOYSA-N

Compound name

pyridin-3-ylmethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 39
Patents: 409.14447 Da
Monoisotopic Mass: 5.9
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]+	410.151746	199.5
[M+Na]+	432.133688	205.6
[M-H]-	408.137194	207.0
[M+NH4]+	427.178293	208.8
[M+K]+	448.107628	199.4
[M+H-H2O]+	392.141730	189.0
[M+HCOO]-	454.142671	213.8
[M+CH3COO]-	468.158321	222.0
[M+Na-2H]-	430.119136	202.3
[M]+	409.14392142	205.0
[M]-	409.14501858	205.0

Literature stripe

literature stripe

Patent stripe

patents stripe