CID 726247

2-(1-azepanylcarbonyl)aniline

Structural Information

Molecular Formula
C13H18N2O
SMILES
C1CCCN(CC1)C(=O)C2=CC=CC=C2N
InChI
InChI=1S/C13H18N2O/c14-12-8-4-3-7-11(12)13(16)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10,14H2
InChIKey
IYVSAXXHASZZBO-UHFFFAOYSA-N
Compound name
(2-aminophenyl)-(azepan-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

218.1419 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe