CID 491747

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

Structural Information

Molecular Formula
C29H21ClN4S
SMILES
C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)C4=C(C5=C(N4)C=CC(=C5)Cl)C6=CC=CC=C6
InChI
InChI=1S/C29H21ClN4S/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
GIDKKNOFKKLLAV-UHFFFAOYSA-N
Compound name
2-(5-benzylsulfanyl-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

492.11755 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.12483 216.9
[M+Na]+ 515.10677 228.7
[M-H]- 491.11027 228.4
[M+NH4]+ 510.15137 223.9
[M+K]+ 531.08071 217.0
[M+H-H2O]+ 475.11481 205.5
[M+HCOO]- 537.11575 226.7
[M+CH3COO]- 551.13140 225.1
[M+Na-2H]- 513.09222 214.3
[M]+ 492.11700 221.8
[M]- 492.11810 221.8
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.