CID 3079565

126016-41-9

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]+ 337.111776 178.2
[M+Na]+ 359.093718 191.6
[M-H]- 335.097224 183.8
[M+NH4]+ 354.138323 191.4
[M+K]+ 375.067658 183.0
[M+H-H2O]+ 319.101760 170.5
[M+HCOO]- 381.102701 193.1
[M+CH3COO]- 395.118351 189.4
[M+Na-2H]- 357.079166 177.1
[M]+ 336.10395142 182.0
[M]- 336.10504858 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.