CID 79452485

3-[(4-bromophenyl)methyl]-3-ethylazetidine hydrochloride

Structural Information

Molecular Formula
C12H16BrN
SMILES
CCC1(CNC1)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H16BrN/c1-2-12(8-14-9-12)7-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKey
BMKDDNURFUPKFP-UHFFFAOYSA-N
Compound name
3-[(4-bromophenyl)methyl]-3-ethylazetidine
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]+ 254.05390 142.8
[M+Na]+ 276.03584 152.3
[M-H]- 252.03934 149.2
[M+NH4]+ 271.08044 157.8
[M+K]+ 292.00978 143.3
[M+H-H2O]+ 236.04388 138.7
[M+HCOO]- 298.04482 160.2
[M+CH3COO]- 312.06047 192.3
[M+Na-2H]- 274.02129 150.6
[M]+ 253.04607 167.0
[M]- 253.04717 167.0
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.