CID 4279746

2-(2-bromophenyl)azepane

Structural Information

Molecular Formula
C12H16BrN
SMILES
C1CCC(NCC1)C2=CC=CC=C2Br
InChI
InChI=1S/C12H16BrN/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12/h3-4,6-7,12,14H,1-2,5,8-9H2
InChIKey
SNRBUTFTTGDGDW-UHFFFAOYSA-N
Compound name
2-(2-bromophenyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.04662 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.053896 148.2
[M+Na]+ 276.035838 154.6
[M-H]- 252.039344 154.6
[M+NH4]+ 271.080443 165.4
[M+K]+ 292.009778 147.1
[M+H-H2O]+ 236.043880 147.8
[M+HCOO]- 298.044821 163.6
[M+CH3COO]- 312.060471 160.3
[M+Na-2H]- 274.021286 153.7
[M]+ 253.04607142 156.8
[M]- 253.04716858 156.8
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

No patent data available for this compound.