CID 6878621

478254-49-8

Structural Information

Molecular Formula
C15H9BrClFN4S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)F)Cl
InChI
InChI=1S/C15H9BrClFN4S/c16-10-5-6-13(18)9(7-10)8-19-22-14(20-21-15(22)23)11-3-1-2-4-12(11)17/h1-8H,(H,21,23)/b19-8+
InChIKey
QDNMTHQASXJLAR-UFWORHAWSA-N
Compound name
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.9404 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.94768 172.0
[M+Na]+ 432.92962 188.3
[M-H]- 408.93312 180.7
[M+NH4]+ 427.97422 186.7
[M+K]+ 448.90356 171.4
[M+H-H2O]+ 392.93766 169.8
[M+HCOO]- 454.93860 183.5
[M+CH3COO]- 468.95425 185.4
[M+Na-2H]- 430.91507 174.4
[M]+ 409.93985 193.2
[M]- 409.94095 193.2
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.