CID 978831

5-(4-bromophenyl)-4-(4-ethoxyphenyl)-2-(4-morpholinylmethyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C21H23BrN4O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN(C2=S)CN3CCOCC3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H23BrN4O2S/c1-2-28-19-9-7-18(8-10-19)26-20(16-3-5-17(22)6-4-16)23-25(21(26)29)15-24-11-13-27-14-12-24/h3-10H,2,11-15H2,1H3
InChIKey
NJAJUZXIMMTMJG-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-4-(4-ethoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0725 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.07978 195.1
[M+Na]+ 497.06172 206.4
[M-H]- 473.06522 205.9
[M+NH4]+ 492.10632 203.4
[M+K]+ 513.03566 193.8
[M+H-H2O]+ 457.06976 192.3
[M+HCOO]- 519.07070 204.9
[M+CH3COO]- 533.08635 205.7
[M+Na-2H]- 495.04717 194.5
[M]+ 474.07195 215.5
[M]- 474.07305 215.5
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.