CID 491742

2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-5-methoxy-3-phenyl-1h-indole

Structural Information

Molecular Formula
C30H24N4OS
SMILES
COC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN=C(N4C5=CC=CC=C5)SCC6=CC=CC=C6
InChI
InChI=1S/C30H24N4OS/c1-35-24-17-18-26-25(19-24)27(22-13-7-3-8-14-22)28(31-26)29-32-33-30(34(29)23-15-9-4-10-16-23)36-20-21-11-5-2-6-12-21/h2-19,31H,20H2,1H3
InChIKey
FHMKVKQJVGSWHB-UHFFFAOYSA-N
Compound name
2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-5-methoxy-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.16708 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17436 216.8
[M+Na]+ 511.15630 227.2
[M-H]- 487.15980 228.6
[M+NH4]+ 506.20090 222.9
[M+K]+ 527.13024 216.8
[M+H-H2O]+ 471.16434 205.6
[M+HCOO]- 533.16528 231.1
[M+CH3COO]- 547.18093 224.9
[M+Na-2H]- 509.14175 214.6
[M]+ 488.16653 221.0
[M]- 488.16763 221.0
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.