CID 139589768

Caracolamide a

Structural Information

Molecular Formula

C₁₆H₂₁Cl₂NO

SMILES

C1=CC=C(C=C1)CCNC(=O)CCCCCC=C(Cl)Cl

InChI

InChI=1S/C16H21Cl2NO/c17-15(18)10-6-1-2-7-11-16(20)19-13-12-14-8-4-3-5-9-14/h3-5,8-10H,1-2,6-7,11-13H2,(H,19,20)

InChIKey

TXMOJAGAWQKUHG-UHFFFAOYSA-N

Compound name

8,8-dichloro-N-(2-phenylethyl)oct-7-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 313.1 Da
Monoisotopic Mass: 5.1
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]+	314.107276	174.6
[M+Na]+	336.089218	179.6
[M-H]-	312.092724	176.1
[M+NH4]+	331.133823	190.0
[M+K]+	352.063158	172.4
[M+H-H2O]+	296.097260	168.9
[M+HCOO]-	358.098201	186.9
[M+CH3COO]-	372.113851	205.9
[M+Na-2H]-	334.074666	175.5
[M]+	313.09945142	178.1
[M]-	313.10054858	178.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.