CID 39238301

3-(azepan-1-yl)aniline

Structural Information

Molecular Formula
C12H18N2
SMILES
C1CCCN(CC1)C2=CC=CC(=C2)N
InChI
InChI=1S/C12H18N2/c13-11-6-5-7-12(10-11)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9,13H2
InChIKey
TYBMLDBFQFHCSG-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

190.147 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.15428 144.3
[M+Na]+ 213.13622 154.2
[M+NH4]+ 208.18082 152.6
[M+K]+ 229.11016 148.7
[M-H]- 189.13972 148.5
[M+Na-2H]- 211.12167 151.8
[M]+ 190.14645 146.8
[M]- 190.14755 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe