CID 396209

Nsc701761

Structural Information

Molecular Formula
C19H12BrN3S
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=NC(=CS3)C4=CNC5=C4C=CC(=C5)Br
InChI
InChI=1S/C19H12BrN3S/c20-11-5-6-13-14(8-22-17(13)7-11)18-10-24-19(23-18)15-9-21-16-4-2-1-3-12(15)16/h1-10,21-22H
InChIKey
XFJMHWPYNSHESR-UHFFFAOYSA-N
Compound name
4-(6-bromo-1H-indol-3-yl)-2-(1H-indol-3-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

392.99353 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00081 177.4
[M+Na]+ 415.98275 194.6
[M-H]- 391.98625 188.8
[M+NH4]+ 411.02735 196.6
[M+K]+ 431.95669 181.0
[M+H-H2O]+ 375.99079 179.3
[M+HCOO]- 437.99173 193.9
[M+CH3COO]- 452.00738 191.9
[M+Na-2H]- 413.96820 179.2
[M]+ 392.99298 200.0
[M]- 392.99408 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe