CID 3079565

Brn 4550710

Structural Information

Molecular Formula
C18H16N4OS
SMILES
CC1=C(NC2=C1C=C(C=C2)OC)C3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C18H16N4OS/c1-11-14-10-13(23-2)8-9-15(14)19-16(11)17-20-21-18(24)22(17)12-6-4-3-5-7-12/h3-10,19H,1-2H3,(H,21,24)
InChIKey
KVTPUDKWXRTTIP-UHFFFAOYSA-N
Compound name
3-(5-methoxy-3-methyl-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

336.1045 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11178 178.0
[M+Na]+ 359.09372 194.0
[M+NH4]+ 354.13832 185.4
[M+K]+ 375.06766 187.8
[M-H]- 335.09722 182.0
[M+Na-2H]- 357.07917 185.7
[M]+ 336.10395 182.0
[M]- 336.10505 182.0
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.