CID 9553297

478254-61-4

Structural Information

Molecular Formula
C15H10BrClN4S
SMILES
C1=CC(=CC(=C1)Br)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H10BrClN4S/c16-12-5-1-3-10(7-12)9-18-21-14(19-20-15(21)22)11-4-2-6-13(17)8-11/h1-9H,(H,20,22)/b18-9+
InChIKey
AXUBXKDOEXEUIK-GIJQJNRQSA-N
Compound name
4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.9498 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.95708 168.7
[M+Na]+ 414.93902 184.2
[M-H]- 390.94252 178.4
[M+NH4]+ 409.98362 183.9
[M+K]+ 430.91296 167.8
[M+H-H2O]+ 374.94706 167.2
[M+HCOO]- 436.94800 181.2
[M+CH3COO]- 450.96365 182.4
[M+Na-2H]- 412.92447 172.3
[M]+ 391.94925 190.4
[M]- 391.95035 190.4
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.