CID 11222594

3-(2-anilinoethyl)-4-(4-bromophenyl)-1h-1,2,4-triazole-5-thione

Structural Information

Molecular Formula
C16H15BrN4S
SMILES
C1=CC=C(C=C1)NCCC2=NNC(=S)N2C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H15BrN4S/c17-12-6-8-14(9-7-12)21-15(19-20-16(21)22)10-11-18-13-4-2-1-3-5-13/h1-9,18H,10-11H2,(H,20,22)
InChIKey
KGODUECBEAJINZ-UHFFFAOYSA-N
Compound name
3-(2-anilinoethyl)-4-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.02008 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02736 167.1
[M+Na]+ 397.00930 179.8
[M-H]- 373.01280 175.1
[M+NH4]+ 392.05390 181.2
[M+K]+ 412.98324 164.3
[M+H-H2O]+ 357.01734 165.3
[M+HCOO]- 419.01828 182.4
[M+CH3COO]- 433.03393 179.8
[M+Na-2H]- 394.99475 171.1
[M]+ 374.01953 186.0
[M]- 374.02063 186.0
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.