CID 1084713

4-(azepan-1-ylmethyl)aniline

Structural Information

Molecular Formula
C13H20N2
SMILES
C1CCCN(CC1)CC2=CC=C(C=C2)N
InChI
InChI=1S/C13H20N2/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15/h5-8H,1-4,9-11,14H2
InChIKey
SGMPFYOXEVRSHS-UHFFFAOYSA-N
Compound name
4-(azepan-1-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

74
Patents

204.16264 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.16992 148.6
[M+Na]+ 227.15186 158.4
[M+NH4]+ 222.19646 156.7
[M+K]+ 243.12580 152.6
[M-H]- 203.15536 152.7
[M+Na-2H]- 225.13731 155.9
[M]+ 204.16209 151.1
[M]- 204.16319 151.1
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