CID 491752

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

Structural Information

Molecular Formula
C27H26BrN5S
SMILES
CCN(CC)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/C27H26BrN5S/c1-3-31(4-2)18-32-27(34)33(21-13-9-6-10-14-21)26(30-32)25-24(19-11-7-5-8-12-19)22-17-20(28)15-16-23(22)29-25/h5-17,29H,3-4,18H2,1-2H3
InChIKey
QWXBUBDAGMCKGM-UHFFFAOYSA-N
Compound name
5-(5-bromo-3-phenyl-1H-indol-2-yl)-2-(diethylaminomethyl)-4-phenyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.10925 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.11653 212.6
[M+Na]+ 554.09847 225.9
[M-H]- 530.10197 225.3
[M+NH4]+ 549.14307 222.8
[M+K]+ 570.07241 210.7
[M+H-H2O]+ 514.10651 210.1
[M+HCOO]- 576.10745 226.7
[M+CH3COO]- 590.12310 223.3
[M+Na-2H]- 552.08392 211.5
[M]+ 531.10870 236.0
[M]- 531.10980 236.0
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.