CID 491737

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

Structural Information

Molecular Formula
C30H24N4S
SMILES
CC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN=C(N4C5=CC=CC=C5)SCC6=CC=CC=C6
InChI
InChI=1S/C30H24N4S/c1-21-17-18-26-25(19-21)27(23-13-7-3-8-14-23)28(31-26)29-32-33-30(34(29)24-15-9-4-10-16-24)35-20-22-11-5-2-6-12-22/h2-19,31H,20H2,1H3
InChIKey
RODZKNXTZATLBU-UHFFFAOYSA-N
Compound name
2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-5-methyl-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.17218 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.17946 214.1
[M+Na]+ 495.16140 224.9
[M-H]- 471.16490 225.8
[M+NH4]+ 490.20600 221.0
[M+K]+ 511.13534 213.7
[M+H-H2O]+ 455.16944 202.9
[M+HCOO]- 517.17038 228.3
[M+CH3COO]- 531.18603 222.4
[M+Na-2H]- 493.14685 211.6
[M]+ 472.17163 217.1
[M]- 472.17273 217.1
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.