CID 491746

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

Structural Information

Molecular Formula
C26H23ClN4S
SMILES
CCCCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C26H23ClN4S/c1-2-3-16-32-26-30-29-25(31(26)20-12-8-5-9-13-20)24-23(18-10-6-4-7-11-18)21-17-19(27)14-15-22(21)28-24/h4-15,17,28H,2-3,16H2,1H3
InChIKey
KBHUKYPZQHOIMU-UHFFFAOYSA-N
Compound name
2-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-5-chloro-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1332 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.14048 210.2
[M+Na]+ 481.12242 222.1
[M-H]- 457.12592 218.8
[M+NH4]+ 476.16702 219.3
[M+K]+ 497.09636 211.2
[M+H-H2O]+ 441.13046 199.8
[M+HCOO]- 503.13140 219.9
[M+CH3COO]- 517.14705 218.9
[M+Na-2H]- 479.10787 206.9
[M]+ 458.13265 216.8
[M]- 458.13375 216.8
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.