CID 3001706

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

Structural Information

Molecular Formula
C21H18N4S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(NNC3=S)CN4C=CC5=CC=CC=C54
InChI
InChI=1S/C21H18N4S/c26-21-23-22-20(14-24-13-12-16-7-2-4-10-18(16)24)25(21)19-11-5-8-15-6-1-3-9-17(15)19/h1-13,20,22H,14H2,(H,23,26)
InChIKey
LIYSIHBNJJAJAG-UHFFFAOYSA-N
Compound name
5-(indol-1-ylmethyl)-4-naphthalen-1-yl-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.1252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13248 183.3
[M+Na]+ 381.11442 194.2
[M-H]- 357.11792 188.4
[M+NH4]+ 376.15902 195.9
[M+K]+ 397.08836 184.4
[M+H-H2O]+ 341.12246 174.9
[M+HCOO]- 403.12340 194.2
[M+CH3COO]- 417.13905 192.6
[M+Na-2H]- 379.09987 182.4
[M]+ 358.12465 182.6
[M]- 358.12575 182.6
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.