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 173.0
[M+Na]+ 345.07806 186.1
[M-H]- 321.08156 178.5
[M+NH4]+ 340.12266 186.5
[M+K]+ 361.05200 177.7
[M+H-H2O]+ 305.08610 165.2
[M+HCOO]- 367.08704 188.3
[M+CH3COO]- 381.10269 184.3
[M+Na-2H]- 343.06351 173.2
[M]+ 322.08829 176.1
[M]- 322.08939 176.1
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.