CID 503463

Chembl452789

Structural Information

Molecular Formula
C21H20BrN3
SMILES
CC1=C(C2=CC=CC=C2N1CC3=CC=C(C=C3)Br)C(C)N4C=CN=C4
InChI
InChI=1S/C21H20BrN3/c1-15(24-12-11-23-14-24)21-16(2)25(20-6-4-3-5-19(20)21)13-17-7-9-18(22)10-8-17/h3-12,14-15H,13H2,1-2H3
InChIKey
DDZSWZZYZXUQHG-UHFFFAOYSA-N
Compound name
1-[(4-bromophenyl)methyl]-3-(1-imidazol-1-ylethyl)-2-methylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

393.08405 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09133 189.4
[M+Na]+ 416.07327 202.3
[M-H]- 392.07677 199.9
[M+NH4]+ 411.11787 205.5
[M+K]+ 432.04721 189.3
[M+H-H2O]+ 376.08131 187.0
[M+HCOO]- 438.08225 208.4
[M+CH3COO]- 452.09790 202.2
[M+Na-2H]- 414.05872 190.7
[M]+ 393.08350 211.0
[M]- 393.08460 211.0
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.