CID 16004286

Tcmdc-124617

Structural Information

Molecular Formula
C17H20BrClN2O
SMILES
C1CNCCC1CNCC2=CC=C(O2)C3=C(C=C(C=C3)Br)Cl
InChI
InChI=1S/C17H20BrClN2O/c18-13-1-3-15(16(19)9-13)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12/h1-4,9,12,20-21H,5-8,10-11H2
InChIKey
VFFXYVJKHGENTG-UHFFFAOYSA-N
Compound name
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

382.04474 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05202 185.4
[M+Na]+ 405.03396 194.1
[M-H]- 381.03746 194.4
[M+NH4]+ 400.07856 199.9
[M+K]+ 421.00790 180.3
[M+H-H2O]+ 365.04200 183.5
[M+HCOO]- 427.04294 197.3
[M+CH3COO]- 441.05859 196.4
[M+Na-2H]- 403.01941 187.2
[M]+ 382.04419 201.5
[M]- 382.04529 201.5
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

No patent data available for this compound.