CID 3001704

5-(indol-1-ylmethyl)-4-phenyl-1,2,4-triazolidine-3-thione

Structural Information

Molecular Formula
C17H16N4S
SMILES
C1=CC=C(C=C1)N2C(NNC2=S)CN3C=CC4=CC=CC=C43
InChI
InChI=1S/C17H16N4S/c22-17-19-18-16(21(17)14-7-2-1-3-8-14)12-20-11-10-13-6-4-5-9-15(13)20/h1-11,16,18H,12H2,(H,19,22)
InChIKey
RALRKWTYECERJK-UHFFFAOYSA-N
Compound name
5-(indol-1-ylmethyl)-4-phenyl-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.10956 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11684 170.3
[M+Na]+ 331.09878 180.9
[M-H]- 307.10228 174.5
[M+NH4]+ 326.14338 184.0
[M+K]+ 347.07272 172.4
[M+H-H2O]+ 291.10682 162.2
[M+HCOO]- 353.10776 182.8
[M+CH3COO]- 367.12341 180.6
[M+Na-2H]- 329.08423 169.3
[M]+ 308.10901 169.0
[M]- 308.11011 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.