CID 491731

5-bromo-2-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-3-phenyl-1h-indole

Structural Information

Molecular Formula
C26H23BrN4S
SMILES
CCCCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C26H23BrN4S/c1-2-3-16-32-26-30-29-25(31(26)20-12-8-5-9-13-20)24-23(18-10-6-4-7-11-18)21-17-19(27)14-15-22(21)28-24/h4-15,17,28H,2-3,16H2,1H3
InChIKey
SELDUOOILRNKBB-UHFFFAOYSA-N
Compound name
5-bromo-2-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.08267 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.08995 205.5
[M+Na]+ 525.07189 219.4
[M-H]- 501.07539 216.9
[M+NH4]+ 520.11649 216.6
[M+K]+ 541.04583 204.0
[M+H-H2O]+ 485.07993 203.8
[M+HCOO]- 547.08087 218.7
[M+CH3COO]- 561.09652 216.6
[M+Na-2H]- 523.05734 205.1
[M]+ 502.08212 228.4
[M]- 502.08322 228.4
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.