CID 491729

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

Structural Information

Molecular Formula
C23H17BrN4S
SMILES
CSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C23H17BrN4S/c1-29-23-27-26-22(28(23)17-10-6-3-7-11-17)21-20(15-8-4-2-5-9-15)18-14-16(24)12-13-19(18)25-21/h2-14,25H,1H3
InChIKey
IPMHVSZXOQEIJN-UHFFFAOYSA-N
Compound name
5-bromo-2-(5-methylsulfanyl-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

460.03574 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.04302 193.4
[M+Na]+ 483.02496 208.7
[M-H]- 459.02846 205.4
[M+NH4]+ 478.06956 206.2
[M+K]+ 498.99890 193.9
[M+H-H2O]+ 443.03300 192.4
[M+HCOO]- 505.03394 207.7
[M+CH3COO]- 519.04959 205.8
[M+Na-2H]- 481.01041 194.4
[M]+ 460.03519 215.6
[M]- 460.03629 215.6
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.