CID 3079567

Brn 4577703

Structural Information

Molecular Formula
C22H15BrN4S
SMILES
C1=CC=C(C=C1)C2=C(NC3=C2C=C(C=C3)Br)C4=NNC(=S)N4C5=CC=CC=C5
InChI
InChI=1S/C22H15BrN4S/c23-15-11-12-18-17(13-15)19(14-7-3-1-4-8-14)20(24-18)21-25-26-22(28)27(21)16-9-5-2-6-10-16/h1-13,24H,(H,26,28)
InChIKey
NYXQBBQUOJHAMQ-UHFFFAOYSA-N
Compound name
3-(5-bromo-3-phenyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.02008 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.02736 188.9
[M+Na]+ 469.00930 204.4
[M-H]- 445.01280 199.9
[M+NH4]+ 464.05390 201.6
[M+K]+ 484.98324 188.5
[M+H-H2O]+ 429.01734 188.5
[M+HCOO]- 491.01828 202.3
[M+CH3COO]- 505.03393 201.1
[M+Na-2H]- 466.99475 190.1
[M]+ 446.01953 208.7
[M]- 446.02063 208.7
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.