CID 6880114

478255-50-4

Structural Information

Molecular Formula
C16H13BrN4S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)Br
InChI
InChI=1S/C16H13BrN4S/c1-11-4-2-6-13(8-11)15-19-20-16(22)21(15)18-10-12-5-3-7-14(17)9-12/h2-10H,1H3,(H,20,22)/b18-10+
InChIKey
HBAGGUVKZBRULM-VCHYOVAHSA-N
Compound name
4-[(E)-(3-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 169.5
[M+Na]+ 394.99365 175.2
[M+NH4]+ 390.03825 173.8
[M+K]+ 410.96759 173.2
[M-H]- 370.99715 173.0
[M+Na-2H]- 392.97910 175.7
[M]+ 372.00388 170.6
[M]- 372.00498 170.6
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.