CID 3041665

Brn 4533419

Structural Information

Molecular Formula
C18H16N4S
SMILES
CC1=C(C2=CC=CC=C2N1)CC3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C18H16N4S/c1-12-15(14-9-5-6-10-16(14)19-12)11-17-20-21-18(23)22(17)13-7-3-2-4-8-13/h2-10,19H,11H2,1H3,(H,21,23)
InChIKey
LIEZBXUPACNEPI-UHFFFAOYSA-N
Compound name
3-[(2-methyl-1H-indol-3-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10956 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 174.0
[M+Na]+ 343.09878 187.0
[M-H]- 319.10228 179.3
[M+NH4]+ 338.14338 187.7
[M+K]+ 359.07272 177.7
[M+H-H2O]+ 303.10682 166.2
[M+HCOO]- 365.10776 188.8
[M+CH3COO]- 379.12341 185.2
[M+Na-2H]- 341.08423 173.6
[M]+ 320.10901 176.1
[M]- 320.11011 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.