CID 491730

5-bromo-2-[5-(propylsulfanyl)-4-phenyl-4h-1,2,4-triazol-3-yl]-3-phenyl-1h-indole

Structural Information

Molecular Formula
C25H21BrN4S
SMILES
CCCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C25H21BrN4S/c1-2-15-31-25-29-28-24(30(25)19-11-7-4-8-12-19)23-22(17-9-5-3-6-10-17)20-16-18(26)13-14-21(20)27-23/h3-14,16,27H,2,15H2,1H3
InChIKey
QKBWJSGFEXJYEJ-UHFFFAOYSA-N
Compound name
5-bromo-3-phenyl-2-(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.06702 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.07430 201.5
[M+Na]+ 511.05624 215.8
[M-H]- 487.05974 213.1
[M+NH4]+ 506.10084 213.2
[M+K]+ 527.03018 200.7
[M+H-H2O]+ 471.06428 200.0
[M+HCOO]- 533.06522 215.1
[M+CH3COO]- 547.08087 213.0
[M+Na-2H]- 509.04169 201.5
[M]+ 488.06647 224.1
[M]- 488.06757 224.1
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.