CID 491748

5-(5-bromo-3-phenyl-1h-indol-2-yl)-2-(morpholinomethyl)-4-phenyl-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C27H24BrN5OS
SMILES
C1COCCN1CN2C(=S)N(C(=N2)C3=C(C4=C(N3)C=CC(=C4)Br)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C27H24BrN5OS/c28-20-11-12-23-22(17-20)24(19-7-3-1-4-8-19)25(29-23)26-30-32(18-31-13-15-34-16-14-31)27(35)33(26)21-9-5-2-6-10-21/h1-12,17,29H,13-16,18H2
InChIKey
YRVOXESESVXTGT-UHFFFAOYSA-N
Compound name
5-(5-bromo-3-phenyl-1H-indol-2-yl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.0885 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.09578 213.0
[M+Na]+ 568.07772 225.4
[M-H]- 544.08122 226.0
[M+NH4]+ 563.12232 219.3
[M+K]+ 584.05166 211.6
[M+H-H2O]+ 528.08576 211.0
[M+HCOO]- 590.08670 221.5
[M+CH3COO]- 604.10235 222.4
[M+Na-2H]- 566.06317 210.4
[M]+ 545.08795 231.6
[M]- 545.08905 231.6
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.