CID 491735

5-methyl-3-phenyl-2-(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)-1h-indole

Structural Information

Molecular Formula
C26H24N4S
SMILES
CCCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)C)C5=CC=CC=C5
InChI
InChI=1S/C26H24N4S/c1-3-16-31-26-29-28-25(30(26)20-12-8-5-9-13-20)24-23(19-10-6-4-7-11-19)21-17-18(2)14-15-22(21)27-24/h4-15,17,27H,3,16H2,1-2H3
InChIKey
YWNCRRUYTUZLBZ-UHFFFAOYSA-N
Compound name
5-methyl-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

424.17218 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17946 203.4
[M+Na]+ 447.16140 214.8
[M-H]- 423.16490 212.4
[M+NH4]+ 442.20600 213.0
[M+K]+ 463.13534 204.8
[M+H-H2O]+ 407.16944 193.3
[M+HCOO]- 469.17038 217.9
[M+CH3COO]- 483.18603 212.7
[M+Na-2H]- 445.14685 200.7
[M]+ 424.17163 208.0
[M]- 424.17273 208.0
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.