CID 503469

Schembl6707619

Structural Information

Molecular Formula
C19H15BrClN3
SMILES
C1=CC(=CC=C1CN2C=C(C3=C2C=CC(=C3)Br)CN4C=CN=C4)Cl
InChI
InChI=1S/C19H15BrClN3/c20-16-3-6-19-18(9-16)15(11-23-8-7-22-13-23)12-24(19)10-14-1-4-17(21)5-2-14/h1-9,12-13H,10-11H2
InChIKey
JLWJOQSWZBALPC-UHFFFAOYSA-N
Compound name
5-bromo-1-[(4-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

399.0138 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.02108 186.3
[M+Na]+ 422.00302 201.4
[M-H]- 398.00652 196.6
[M+NH4]+ 417.04762 203.2
[M+K]+ 437.97696 186.8
[M+H-H2O]+ 382.01106 184.0
[M+HCOO]- 444.01200 202.4
[M+CH3COO]- 458.02765 199.7
[M+Na-2H]- 419.98847 189.2
[M]+ 399.01325 209.7
[M]- 399.01435 209.7
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