CID 491765

2-[(diphenylamino)methyl]-5-[5-(methyloxy)-3-phenyl-1h-indol-2-yl]-4-phenyl-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C36H29N5OS
SMILES
COC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C36H29N5OS/c1-42-30-22-23-32-31(24-30)33(26-14-6-2-7-15-26)34(37-32)35-38-40(36(43)41(35)29-20-12-5-13-21-29)25-39(27-16-8-3-9-17-27)28-18-10-4-11-19-28/h2-24,37H,25H2,1H3
InChIKey
NMYYTKRBMSLJCL-UHFFFAOYSA-N
Compound name
5-(5-methoxy-3-phenyl-1H-indol-2-yl)-4-phenyl-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.2093 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.21658 237.0
[M+Na]+ 602.19852 245.4
[M-H]- 578.20202 252.3
[M+NH4]+ 597.24312 238.9
[M+K]+ 618.17246 234.9
[M+H-H2O]+ 562.20656 224.2
[M+HCOO]- 624.20750 251.4
[M+CH3COO]- 638.22315 243.3
[M+Na-2H]- 600.18397 234.2
[M]+ 579.20875 240.3
[M]- 579.20985 240.3
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.