CID 21176675

Hms1651p15

Structural Information

Molecular Formula
C16H13BrN4S
SMILES
C1=CC=C(C=C1)CN2C(=S)NN=C2/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H13BrN4S/c17-14-8-6-12(7-9-14)10-18-15-19-20-16(22)21(15)11-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,22)/b18-10+
InChIKey
HFHLAEJONPZUFY-VCHYOVAHSA-N
Compound name
4-benzyl-3-[(E)-(4-bromophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.00443 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.01171 166.9
[M+Na]+ 394.99365 180.5
[M-H]- 370.99715 176.3
[M+NH4]+ 390.03825 181.8
[M+K]+ 410.96759 165.3
[M+H-H2O]+ 355.00169 164.9
[M+HCOO]- 417.00263 183.8
[M+CH3COO]- 431.01828 180.3
[M+Na-2H]- 392.97910 171.2
[M]+ 372.00388 186.7
[M]- 372.00498 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.