CID 3079564

Brn 4537247

Structural Information

Molecular Formula
C17H14N4OS
SMILES
COC1=CC2=C(C=C1)NC(=C2)C3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C17H14N4OS/c1-22-13-7-8-14-11(9-13)10-15(18-14)16-19-20-17(23)21(16)12-5-3-2-4-6-12/h2-10,18H,1H3,(H,20,23)
InChIKey
XQASKHPEPNDJKL-UHFFFAOYSA-N
Compound name
3-(5-methoxy-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

322.08884 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09612 172.7
[M+Na]+ 345.07806 188.5
[M+NH4]+ 340.12266 180.3
[M+K]+ 361.05200 182.5
[M-H]- 321.08156 176.6
[M+Na-2H]- 343.06351 180.9
[M]+ 322.08829 176.6
[M]- 322.08939 176.6
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.