CID 1809759

4-chloro-meta-butyrotoluidide

Structural Information

Molecular Formula

C₁₁H₁₄ClNO

SMILES

CC1=CC(=CC=C1)NC(=O)CCCCl

InChI

InChI=1S/C11H14ClNO/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)

InChIKey

GBYXVHYDSWAERN-UHFFFAOYSA-N

Compound name

4-chloro-N-(3-methylphenyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 211.07639 Da
Monoisotopic Mass: 2.6
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]+	212.083666	146.0
[M+Na]+	234.065608	153.6
[M-H]-	210.069114	149.4
[M+NH4]+	229.110213	165.6
[M+K]+	250.039548	149.4
[M+H-H2O]+	194.073650	140.8
[M+HCOO]-	256.074591	165.9
[M+CH3COO]-	270.090241	188.4
[M+Na-2H]-	232.051056	151.0
[M]+	211.07584142	148.3
[M]-	211.07693858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe