CID 491738

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

Structural Information

Molecular Formula
C25H22N4OS
SMILES
CCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C25H22N4OS/c1-3-31-25-28-27-24(29(25)18-12-8-5-9-13-18)23-22(17-10-6-4-7-11-17)20-16-19(30-2)14-15-21(20)26-23/h4-16,26H,3H2,1-2H3
InChIKey
UMVWBCKBKWYUAG-UHFFFAOYSA-N
Compound name
2-(5-ethylsulfanyl-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

426.15143 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15871 202.3
[M+Na]+ 449.14065 213.9
[M-H]- 425.14415 211.6
[M+NH4]+ 444.18525 211.8
[M+K]+ 465.11459 204.8
[M+H-H2O]+ 409.14869 192.4
[M+HCOO]- 471.14963 217.3
[M+CH3COO]- 485.16528 211.9
[M+Na-2H]- 447.12610 200.4
[M]+ 426.15088 207.9
[M]- 426.15198 207.9
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.