CID 226917

N-(sec-butyl)-2-methylbenzamide

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CCC(C)NC(=O)C1=CC=CC=C1C

InChI

InChI=1S/C12H17NO/c1-4-10(3)13-12(14)11-8-6-5-7-9(11)2/h5-8,10H,4H2,1-3H3,(H,13,14)

InChIKey

JWFUNROPKOHIKJ-UHFFFAOYSA-N

Compound name

N-butan-2-yl-2-methylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 191.13101 Da
Monoisotopic Mass: 2.3
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]+	192.138286	144.4
[M+Na]+	214.120228	150.5
[M-H]-	190.123734	148.0
[M+NH4]+	209.164833	163.9
[M+K]+	230.094168	148.7
[M+H-H2O]+	174.128270	138.3
[M+HCOO]-	236.129211	167.5
[M+CH3COO]-	250.144861	188.5
[M+Na-2H]-	212.105676	148.1
[M]+	191.13046142	144.4
[M]-	191.13155858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe