CID 4090532

4-(azepane-1-carbonyl)aniline

Structural Information

Molecular Formula

C₁₃H₁₈N₂O

SMILES

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)N

InChI

InChI=1S/C13H18N2O/c14-12-7-5-11(6-8-12)13(16)15-9-3-1-2-4-10-15/h5-8H,1-4,9-10,14H2

InChIKey

OOOXUISFYMTSJI-UHFFFAOYSA-N

Compound name

(4-aminophenyl)-(azepan-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 218.1419 Da
Monoisotopic Mass: 1.9
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]+	219.149176	148.3
[M+Na]+	241.131118	150.9
[M-H]-	217.134624	153.3
[M+NH4]+	236.175723	163.3
[M+K]+	257.105058	152.7
[M+H-H2O]+	201.139160	140.7
[M+HCOO]-	263.140101	166.6
[M+CH3COO]-	277.155751	190.7
[M+Na-2H]-	239.116566	151.1
[M]+	218.14135142	139.2
[M]-	218.14244858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe