CID 491745

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

Structural Information

Molecular Formula
C25H21ClN4S
SMILES
CCCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C25H21ClN4S/c1-2-15-31-25-29-28-24(30(25)19-11-7-4-8-12-19)23-22(17-9-5-3-6-10-17)20-16-18(26)13-14-21(20)27-23/h3-14,16,27H,2,15H2,1H3
InChIKey
WRQJSAULMQWJJB-UHFFFAOYSA-N
Compound name
5-chloro-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

444.11755 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12483 206.2
[M+Na]+ 467.10677 218.6
[M-H]- 443.11027 215.0
[M+NH4]+ 462.15137 215.8
[M+K]+ 483.08071 207.9
[M+H-H2O]+ 427.11481 196.0
[M+HCOO]- 489.11575 216.2
[M+CH3COO]- 503.13140 215.4
[M+Na-2H]- 465.09222 203.4
[M]+ 444.11700 212.5
[M]- 444.11810 212.5
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.