CID 491732

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

Structural Information

Molecular Formula
C29H21BrN4S
SMILES
C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)C4=C(C5=C(N4)C=CC(=C5)Br)C6=CC=CC=C6
InChI
InChI=1S/C29H21BrN4S/c30-22-16-17-25-24(18-22)26(21-12-6-2-7-13-21)27(31-25)28-32-33-29(34(28)23-14-8-3-9-15-23)35-19-20-10-4-1-5-11-20/h1-18,31H,19H2
InChIKey
IUCFUAWMIHZCNA-UHFFFAOYSA-N
Compound name
2-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-5-bromo-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.067 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.07428 213.2
[M+Na]+ 559.05622 226.5
[M-H]- 535.05972 227.2
[M+NH4]+ 554.10082 222.2
[M+K]+ 575.03016 211.2
[M+H-H2O]+ 519.06426 211.1
[M+HCOO]- 581.06520 226.4
[M+CH3COO]- 595.08085 223.6
[M+Na-2H]- 557.04167 213.2
[M]+ 536.06645 234.0
[M]- 536.06755 234.0
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.