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

16
Patents

253.04662 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.053896 147.3
[M+Na]+ 276.035838 154.1
[M-H]- 252.039344 154.9
[M+NH4]+ 271.080443 165.2
[M+K]+ 292.009778 147.4
[M+H-H2O]+ 236.043880 146.8
[M+HCOO]- 298.044821 164.0
[M+CH3COO]- 312.060471 160.0
[M+Na-2H]- 274.021286 153.3
[M]+ 253.04607142 157.6
[M]- 253.04716858 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