CID 93643

57356-18-0

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

144
Patents

190.147 Da
Monoisotopic Mass

3.1
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

literature stripe

Patent stripe

patents stripe