CID 396206

Nsc701758

Structural Information

Molecular Formula
C19H13N3S
SMILES
C1=CC=C2C(=C1)C(=CN2)C3=CSC(=N3)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C19H13N3S/c1-3-7-16-12(5-1)14(9-20-16)18-11-23-19(22-18)15-10-21-17-8-4-2-6-13(15)17/h1-11,20-21H
InChIKey
PJCNOTRGTINARI-UHFFFAOYSA-N
Compound name
2,4-bis(1H-indol-3-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

315.083 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09028 169.5
[M+Na]+ 338.07222 183.4
[M-H]- 314.07572 178.1
[M+NH4]+ 333.11682 187.6
[M+K]+ 354.04616 175.4
[M+H-H2O]+ 298.08026 163.6
[M+HCOO]- 360.08120 187.7
[M+CH3COO]- 374.09685 182.3
[M+Na-2H]- 336.05767 170.3
[M]+ 315.08245 173.6
[M]- 315.08355 173.6
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