CID 63085861

2-[(3-bromophenyl)methyl]piperidine

Structural Information

Molecular Formula
C12H16BrN
SMILES
C1CCNC(C1)CC2=CC(=CC=C2)Br
InChI
InChI=1S/C12H16BrN/c13-11-5-3-4-10(8-11)9-12-6-1-2-7-14-12/h3-5,8,12,14H,1-2,6-7,9H2
InChIKey
MFHJYWWTKDBKNH-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

253.04662 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.053896 152.0
[M+Na]+ 276.035838 160.0
[M-H]- 252.039344 157.5
[M+NH4]+ 271.080443 170.4
[M+K]+ 292.009778 147.8
[M+H-H2O]+ 236.043880 151.2
[M+HCOO]- 298.044821 167.8
[M+CH3COO]- 312.060471 164.5
[M+Na-2H]- 274.021286 157.8
[M]+ 253.04607142 164.2
[M]- 253.04716858 164.2
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