CID 208673

Cb 875

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

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

InChI

InChI=1S/C13H18ClNO/c1-9(2)11-7-6-10(8-12(11)14)4-3-5-13(15)16/h6-9H,3-5H2,1-2H3,(H2,15,16)

InChIKey

TWLKBPUFISPONY-UHFFFAOYSA-N

Compound name

4-(3-chloro-4-propan-2-ylphenyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.1077 Da
Monoisotopic Mass: 3.1
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]+	240.11498	155.2
[M+Na]+	262.09692	162.5
[M-H]-	238.10042	158.2
[M+NH4]+	257.14152	173.6
[M+K]+	278.07086	158.1
[M+H-H2O]+	222.10496	150.0
[M+HCOO]-	284.10590	172.8
[M+CH3COO]-	298.12155	196.5
[M+Na-2H]-	260.08237	156.1
[M]+	239.10715	157.2
[M]-	239.10825	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe