CID 491739

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

Structural Information

Molecular Formula
C24H20N4OS
SMILES
COC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN=C(N4C5=CC=CC=C5)SC
InChI
InChI=1S/C24H20N4OS/c1-29-18-13-14-20-19(15-18)21(16-9-5-3-6-10-16)22(25-20)23-26-27-24(30-2)28(23)17-11-7-4-8-12-17/h3-15,25H,1-2H3
InChIKey
OWRMYPIADRACIQ-UHFFFAOYSA-N
Compound name
5-methoxy-2-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.13577 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14305 198.3
[M+Na]+ 435.12499 210.3
[M-H]- 411.12849 207.8
[M+NH4]+ 430.16959 208.3
[M+K]+ 451.09893 201.4
[M+H-H2O]+ 395.13303 188.6
[M+HCOO]- 457.13397 213.6
[M+CH3COO]- 471.14962 208.3
[M+Na-2H]- 433.11044 196.8
[M]+ 412.13522 203.6
[M]- 412.13632 203.6
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.