CID 491761

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

Structural Information

Molecular Formula
C29H29N5OS
SMILES
COC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN6CCCCC6
InChI
InChI=1S/C29H29N5OS/c1-35-23-15-16-25-24(19-23)26(21-11-5-2-6-12-21)27(30-25)28-31-33(20-32-17-9-4-10-18-32)29(36)34(28)22-13-7-3-8-14-22/h2-3,5-8,11-16,19,30H,4,9-10,17-18,20H2,1H3
InChIKey
LMEWZAYQMMMLQH-UHFFFAOYSA-N
Compound name
5-(5-methoxy-3-phenyl-1H-indol-2-yl)-4-phenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.2093 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.21658 219.2
[M+Na]+ 518.19852 228.1
[M-H]- 494.20202 229.0
[M+NH4]+ 513.24312 223.7
[M+K]+ 534.17246 217.6
[M+H-H2O]+ 478.20656 207.4
[M+HCOO]- 540.20750 228.6
[M+CH3COO]- 554.22315 225.7
[M+Na-2H]- 516.18397 213.7
[M]+ 495.20875 219.4
[M]- 495.20985 219.4
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.