CID 11350639

Chembl234634

Structural Information

Molecular Formula
C18H21BrClNO
SMILES
CCN(CC)CC1=C(C=CC(=C1)Br)OCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H21BrClNO/c1-3-21(4-2)12-15-11-16(19)7-10-18(15)22-13-14-5-8-17(20)9-6-14/h5-11H,3-4,12-13H2,1-2H3
InChIKey
WVXRYEWVSGIEJA-UHFFFAOYSA-N
Compound name
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

381.0495 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.05678 181.7
[M+Na]+ 404.03872 192.3
[M-H]- 380.04222 191.5
[M+NH4]+ 399.08332 198.9
[M+K]+ 420.01266 178.9
[M+H-H2O]+ 364.04676 179.9
[M+HCOO]- 426.04770 199.3
[M+CH3COO]- 440.06335 219.1
[M+Na-2H]- 402.02417 185.3
[M]+ 381.04895 205.6
[M]- 381.05005 205.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe