CID 3079566

Brn 4528114

Structural Information

Molecular Formula
C16H11BrN4S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC4=C(N3)C=CC(=C4)Br
InChI
InChI=1S/C16H11BrN4S/c17-11-6-7-13-10(8-11)9-14(18-13)15-19-20-16(22)21(15)12-4-2-1-3-5-12/h1-9,18H,(H,20,22)
InChIKey
CPYNIQDZNIDXGN-UHFFFAOYSA-N
Compound name
3-(5-bromo-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

369.98877 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.99605 167.5
[M+Na]+ 392.97799 184.1
[M-H]- 368.98149 175.8
[M+NH4]+ 388.02259 183.6
[M+K]+ 408.95193 168.9
[M+H-H2O]+ 352.98603 167.9
[M+HCOO]- 414.98697 181.7
[M+CH3COO]- 429.00262 181.3
[M+Na-2H]- 390.96344 170.4
[M]+ 369.98822 187.7
[M]- 369.98932 187.7
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.