CID 491758

2-(diethylaminomethyl)-5-(5-methyl-3-phenyl-1h-indol-2-yl)-4-phenyl-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C28H29N5S
SMILES
CCN(CC)CN1C(=S)N(C(=N1)C2=C(C3=C(N2)C=CC(=C3)C)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H29N5S/c1-4-31(5-2)19-32-28(34)33(22-14-10-7-11-15-22)27(30-32)26-25(21-12-8-6-9-13-21)23-18-20(3)16-17-24(23)29-26/h6-18,29H,4-5,19H2,1-3H3
InChIKey
GCYVHSFGBOVCGM-UHFFFAOYSA-N
Compound name
2-(diethylaminomethyl)-5-(5-methyl-3-phenyl-1H-indol-2-yl)-4-phenyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.21436 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.22164 215.8
[M+Na]+ 490.20358 226.3
[M-H]- 466.20708 226.2
[M+NH4]+ 485.24818 224.1
[M+K]+ 506.17752 216.6
[M+H-H2O]+ 450.21162 205.2
[M+HCOO]- 512.21256 231.1
[M+CH3COO]- 526.22821 224.4
[M+Na-2H]- 488.18903 212.0
[M]+ 467.21381 221.4
[M]- 467.21491 221.4
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.