CID 9560096

478256-00-7

Structural Information

Molecular Formula
C16H13BrN4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H13BrN4S/c1-11-3-2-4-13(9-11)15-19-20-16(22)21(15)18-10-12-5-7-14(17)8-6-12/h2-10H,1H3,(H,20,22)/b18-10+
InChIKey
XAPPHSXAHBGMSJ-VCHYOVAHSA-N
Compound name
4-[(E)-(4-bromophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.00443 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.01171 167.5
[M+Na]+ 394.99365 181.8
[M-H]- 370.99715 177.2
[M+NH4]+ 390.03825 182.6
[M+K]+ 410.96759 166.5
[M+H-H2O]+ 355.00169 165.6
[M+HCOO]- 417.00263 184.2
[M+CH3COO]- 431.01828 181.2
[M+Na-2H]- 392.97910 171.0
[M]+ 372.00388 187.7
[M]- 372.00498 187.7
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.