CID 6881166

Stk851821

Structural Information

Molecular Formula
C16H13BrN4OS
SMILES
COC1=CC=C(C=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H13BrN4OS/c1-22-14-8-4-12(5-9-14)15-19-20-16(23)21(15)18-10-11-2-6-13(17)7-3-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKey
VPSQADVHEYIGFJ-VCHYOVAHSA-N
Compound name
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.99933 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.00661 170.2
[M+Na]+ 410.98855 184.2
[M-H]- 386.99205 179.9
[M+NH4]+ 406.03315 184.6
[M+K]+ 426.96249 169.5
[M+H-H2O]+ 370.99659 168.1
[M+HCOO]- 432.99753 187.1
[M+CH3COO]- 447.01318 183.7
[M+Na-2H]- 408.97400 173.9
[M]+ 387.99878 191.6
[M]- 387.99988 191.6
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.