CID 11396857

3-[2-(4-bromoanilino)ethyl]-4-(4-bromophenyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C16H14Br2N4S
SMILES
C1=CC(=CC=C1NCCC2=NNC(=S)N2C3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C16H14Br2N4S/c17-11-1-5-13(6-2-11)19-10-9-15-20-21-16(23)22(15)14-7-3-12(18)4-8-14/h1-8,19H,9-10H2,(H,21,23)
InChIKey
UUMLDAYXARZYBA-UHFFFAOYSA-N
Compound name
3-[2-(4-bromoanilino)ethyl]-4-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.9306 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.93788 158.2
[M+Na]+ 474.91982 170.1
[M-H]- 450.92332 166.6
[M+NH4]+ 469.96442 171.3
[M+K]+ 490.89376 152.0
[M+H-H2O]+ 434.92786 165.7
[M+HCOO]- 496.92880 169.6
[M+CH3COO]- 510.94445 170.7
[M+Na-2H]- 472.90527 162.8
[M]+ 451.93005 192.9
[M]- 451.93115 192.9
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.