CID 491740

5-(methyloxy)-2-[5-(propylthio)-4-phenyl-4h-1,2,4-triazol-3-yl]-3-phenyl-1h-indole

Structural Information

Molecular Formula
C26H24N4OS
SMILES
CCCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C26H24N4OS/c1-3-16-32-26-29-28-25(30(26)19-12-8-5-9-13-19)24-23(18-10-6-4-7-11-18)21-17-20(31-2)14-15-22(21)27-24/h4-15,17,27H,3,16H2,1-2H3
InChIKey
CSUAFTSSCCXHHV-UHFFFAOYSA-N
Compound name
5-methoxy-3-phenyl-2-(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.16708 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17436 206.4
[M+Na]+ 463.15630 217.4
[M-H]- 439.15980 215.4
[M+NH4]+ 458.20090 215.2
[M+K]+ 479.13024 208.1
[M+H-H2O]+ 423.16434 196.2
[M+HCOO]- 485.16528 221.0
[M+CH3COO]- 499.18093 215.5
[M+Na-2H]- 461.14175 203.9
[M]+ 440.16653 212.2
[M]- 440.16763 212.2
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.