CID 9617878

573973-61-2

Structural Information

Molecular Formula
C15H10BrFN4S
SMILES
C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Br)F
InChI
InChI=1S/C15H10BrFN4S/c16-11-7-5-10(6-8-11)9-18-21-14(19-20-15(21)22)12-3-1-2-4-13(12)17/h1-9H,(H,20,22)/b18-9+
InChIKey
TVXTUTILGVWIOH-GIJQJNRQSA-N
Compound name
4-[(E)-(4-bromophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.97937 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.98665 166.5
[M+Na]+ 398.96859 181.3
[M-H]- 374.97209 175.1
[M+NH4]+ 394.01319 181.4
[M+K]+ 414.94253 165.7
[M+H-H2O]+ 358.97663 163.9
[M+HCOO]- 420.97757 182.6
[M+CH3COO]- 434.99322 180.0
[M+Na-2H]- 396.95404 169.9
[M]+ 375.97882 185.5
[M]- 375.97992 185.5
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.