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 178.2
[M+Na]+ 359.09372 191.6
[M-H]- 335.09722 183.8
[M+NH4]+ 354.13832 191.4
[M+K]+ 375.06766 183.0
[M+H-H2O]+ 319.10176 170.5
[M+HCOO]- 381.10270 193.1
[M+CH3COO]- 395.11835 189.4
[M+Na-2H]- 357.07917 177.1
[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.