CID 491741

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

Structural Information

Molecular Formula
C27H26N4OS
SMILES
CCCCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4OS/c1-3-4-17-33-27-30-29-26(31(27)20-13-9-6-10-14-20)25-24(19-11-7-5-8-12-19)22-18-21(32-2)15-16-23(22)28-25/h5-16,18,28H,3-4,17H2,1-2H3
InChIKey
PRNIHHHAZXDMAY-UHFFFAOYSA-N
Compound name
2-(5-butylsulfanyl-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

454.18274 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19002 210.4
[M+Na]+ 477.17196 220.9
[M-H]- 453.17546 219.2
[M+NH4]+ 472.21656 218.6
[M+K]+ 493.14590 211.4
[M+H-H2O]+ 437.18000 200.0
[M+HCOO]- 499.18094 224.7
[M+CH3COO]- 513.19659 219.0
[M+Na-2H]- 475.15741 207.5
[M]+ 454.18219 216.4
[M]- 454.18329 216.4
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.