CID 491764

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

Structural Information

Molecular Formula
C28H29N5OS
SMILES
CCN(CC)CN1C(=S)N(C(=N1)C2=C(C3=C(N2)C=CC(=C3)OC)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H29N5OS/c1-4-31(5-2)19-32-28(35)33(21-14-10-7-11-15-21)27(30-32)26-25(20-12-8-6-9-13-20)23-18-22(34-3)16-17-24(23)29-26/h6-18,29H,4-5,19H2,1-3H3
InChIKey
QAGNEEKDQOKBHI-UHFFFAOYSA-N
Compound name
2-(diethylaminomethyl)-5-(5-methoxy-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

483.2093 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.21658 218.7
[M+Na]+ 506.19852 228.7
[M-H]- 482.20202 229.1
[M+NH4]+ 501.24312 226.1
[M+K]+ 522.17246 219.8
[M+H-H2O]+ 466.20656 208.0
[M+HCOO]- 528.20750 234.0
[M+CH3COO]- 542.22315 227.1
[M+Na-2H]- 504.18397 215.1
[M]+ 483.20875 225.4
[M]- 483.20985 225.4
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.