CID 6859578

587011-93-6

Structural Information

Molecular Formula
C16H12BrFN4OS
SMILES
COC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F)Br
InChI
InChI=1S/C16H12BrFN4OS/c1-23-14-7-6-10(8-12(14)17)9-19-22-15(20-21-16(22)24)11-4-2-3-5-13(11)18/h2-9H,1H3,(H,21,24)/b19-9+
InChIKey
JOKXIXMCXSLECA-DJKKODMXSA-N
Compound name
4-[(E)-(3-bromo-4-methoxyphenyl)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

405.98993 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.99721 174.0
[M+Na]+ 428.97915 188.7
[M-H]- 404.98265 182.7
[M+NH4]+ 424.02375 187.8
[M+K]+ 444.95309 173.5
[M+H-H2O]+ 388.98719 171.1
[M+HCOO]- 450.98813 189.8
[M+CH3COO]- 465.00378 187.1
[M+Na-2H]- 426.96460 176.4
[M]+ 405.98938 194.8
[M]- 405.99048 194.8
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.