CID 3847414

539808-16-7

Structural Information

Molecular Formula
C16H14BrN5S2
SMILES
C1=CC=C(C=C1)CNC(=S)NN2C(=NNC2=S)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H14BrN5S2/c17-13-8-6-12(7-9-13)14-19-20-16(24)22(14)21-15(23)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,24)(H2,18,21,23)
InChIKey
FMBUYXXEXPSPQS-UHFFFAOYSA-N
Compound name
1-benzyl-3-[3-(4-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

418.9874 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.99468 165.2
[M+Na]+ 441.97662 177.8
[M-H]- 417.98012 173.0
[M+NH4]+ 437.02122 177.8
[M+K]+ 457.95056 160.6
[M+H-H2O]+ 401.98466 164.0
[M+HCOO]- 463.98560 175.8
[M+CH3COO]- 478.00125 177.1
[M+Na-2H]- 439.96207 168.9
[M]+ 418.98685 182.9
[M]- 418.98795 182.9
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

patents stripe