CID 6485341

2-(azepan-1-yl)aniline

Structural Information

Molecular Formula
C12H18N2
SMILES
C1CCCN(CC1)C2=CC=CC=C2N
InChI
InChI=1S/C12H18N2/c13-11-7-3-4-8-12(11)14-9-5-1-2-6-10-14/h3-4,7-8H,1-2,5-6,9-10,13H2
InChIKey
MEZCGYFNGBWOFA-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

190.147 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.15428 141.6
[M+Na]+ 213.13622 144.6
[M-H]- 189.13972 146.6
[M+NH4]+ 208.18082 157.8
[M+K]+ 229.11016 146.0
[M+H-H2O]+ 173.14426 134.2
[M+HCOO]- 235.14520 160.8
[M+CH3COO]- 249.16085 152.5
[M+Na-2H]- 211.12167 146.1
[M]+ 190.14645 132.2
[M]- 190.14755 132.2
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