CID 3001705

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

Structural Information

Molecular Formula
C18H18N4S
SMILES
CC1=CC=C(C=C1)N2C(NNC2=S)CN3C=CC4=CC=CC=C43
InChI
InChI=1S/C18H18N4S/c1-13-6-8-15(9-7-13)22-17(19-20-18(22)23)12-21-11-10-14-4-2-3-5-16(14)21/h2-11,17,19H,12H2,1H3,(H,20,23)
InChIKey
DYWRDUMJZVODBZ-UHFFFAOYSA-N
Compound name
5-(indol-1-ylmethyl)-4-(4-methylphenyl)-1,2,4-triazolidine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.1252 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13248 175.6
[M+Na]+ 345.11442 186.4
[M-H]- 321.11792 179.9
[M+NH4]+ 340.15902 188.9
[M+K]+ 361.08836 177.7
[M+H-H2O]+ 305.12246 167.5
[M+HCOO]- 367.12340 187.6
[M+CH3COO]- 381.13905 185.6
[M+Na-2H]- 343.09987 173.2
[M]+ 322.12465 174.9
[M]- 322.12575 174.9
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.