CID 58345191

1-(3-bromophenyl)azepane

Structural Information

Molecular Formula
C12H16BrN
SMILES
C1CCCN(CC1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C12H16BrN/c13-11-6-5-7-12(10-11)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2
InChIKey
BKWKISFPPHAPJO-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

253.04662 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05390 147.3
[M+Na]+ 276.03584 154.1
[M-H]- 252.03934 154.9
[M+NH4]+ 271.08044 165.2
[M+K]+ 292.00978 147.4
[M+H-H2O]+ 236.04388 146.8
[M+HCOO]- 298.04482 164.0
[M+CH3COO]- 312.06047 160.0
[M+Na-2H]- 274.02129 153.3
[M]+ 253.04607 157.6
[M]- 253.04717 157.6
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