CID 491769

5-(5-chloro-3-phenyl-1h-indol-2-yl)-2-(dimethylaminomethyl)-4-phenyl-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C25H22ClN5S
SMILES
CN(C)CN1C(=S)N(C(=N1)C2=C(C3=C(N2)C=CC(=C3)Cl)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H22ClN5S/c1-29(2)16-30-25(32)31(19-11-7-4-8-12-19)24(28-30)23-22(17-9-5-3-6-10-17)20-15-18(26)13-14-21(20)27-23/h3-15,27H,16H2,1-2H3
InChIKey
BNLYBIFWUCZZLH-UHFFFAOYSA-N
Compound name
5-(5-chloro-3-phenyl-1H-indol-2-yl)-2-[(dimethylamino)methyl]-4-phenyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.12845 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.13573 210.8
[M+Na]+ 482.11767 223.3
[M-H]- 458.12117 221.4
[M+NH4]+ 477.16227 220.3
[M+K]+ 498.09161 213.2
[M+H-H2O]+ 442.12571 200.6
[M+HCOO]- 504.12665 222.3
[M+CH3COO]- 518.14230 220.2
[M+Na-2H]- 480.10312 207.8
[M]+ 459.12790 217.7
[M]- 459.12900 217.7
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.