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]+ 254.053896 142.8
[M+Na]+ 276.035838 152.3
[M-H]- 252.039344 149.2
[M+NH4]+ 271.080443 157.8
[M+K]+ 292.009778 143.3
[M+H-H2O]+ 236.043880 138.7
[M+HCOO]- 298.044821 160.2
[M+CH3COO]- 312.060471 192.3
[M+Na-2H]- 274.021286 150.6
[M]+ 253.04607142 167.0
[M]- 253.04716858 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.