CID 3060760

78265-89-1

Structural Information

Molecular Formula

C₁₇H₂₇ClN₂O

SMILES

CCCCC(C(=O)NC1=C(C=CC=C1Cl)C)NCCCC

InChI

InChI=1S/C17H27ClN2O/c1-4-6-11-15(19-12-7-5-2)17(21)20-16-13(3)9-8-10-14(16)18/h8-10,15,19H,4-7,11-12H2,1-3H3,(H,20,21)

InChIKey

OOOLFVSBDHVPPL-UHFFFAOYSA-N

Compound name

2-(butylamino)-N-(2-chloro-6-methylphenyl)hexanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.18118 Da
Monoisotopic Mass: 3.9
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]+	311.188456	178.4
[M+Na]+	333.170398	183.2
[M-H]-	309.173904	181.1
[M+NH4]+	328.215003	193.8
[M+K]+	349.144338	178.1
[M+H-H2O]+	293.178440	171.9
[M+HCOO]-	355.179381	196.3
[M+CH3COO]-	369.195031	213.5
[M+Na-2H]-	331.155846	178.4
[M]+	310.18063142	182.0
[M]-	310.18172858	182.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe