CID 491751

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

Structural Information

Molecular Formula
C25H22BrN5S
SMILES
CN(C)CN1C(=S)N(C(=N1)C2=C(C3=C(N2)C=CC(=C3)Br)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H22BrN5S/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
LYDPANBDCIZSFC-UHFFFAOYSA-N
Compound name
5-(5-bromo-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

503.07794 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.08522 204.6
[M+Na]+ 526.06716 218.8
[M-H]- 502.07066 217.7
[M+NH4]+ 521.11176 215.9
[M+K]+ 542.04110 204.0
[M+H-H2O]+ 486.07520 202.5
[M+HCOO]- 548.07614 219.4
[M+CH3COO]- 562.09179 216.2
[M+Na-2H]- 524.05261 204.4
[M]+ 503.07739 227.5
[M]- 503.07849 227.5
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.