CID 2779430

1-(4-bromo-2-fluorobenzyl)homopiperazine

Structural Information

Molecular Formula
C12H16BrFN2
SMILES
C1CNCCN(C1)CC2=C(C=C(C=C2)Br)F
InChI
InChI=1S/C12H16BrFN2/c13-11-3-2-10(12(14)8-11)9-16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,9H2
InChIKey
PXHWQGRCERBVPN-UHFFFAOYSA-N
Compound name
1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

286.0481 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05538 152.9
[M+Na]+ 309.03732 160.3
[M-H]- 285.04082 157.1
[M+NH4]+ 304.08192 168.0
[M+K]+ 325.01126 152.3
[M+H-H2O]+ 269.04536 150.4
[M+HCOO]- 331.04630 166.2
[M+CH3COO]- 345.06195 164.2
[M+Na-2H]- 307.02277 157.4
[M]+ 286.04755 161.4
[M]- 286.04865 161.4
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