CID 135651131

573937-47-0

Structural Information

Molecular Formula
C15H10BrFN4OS
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O)F
InChI
InChI=1S/C15H10BrFN4OS/c16-11-3-6-13(22)10(7-11)8-18-21-14(19-20-15(21)23)9-1-4-12(17)5-2-9/h1-8,22H,(H,20,23)/b18-8+
InChIKey
OMVNRMKMCUGTJL-QGMBQPNBSA-N
Compound name
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.97427 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.98155 169.9
[M+Na]+ 414.96349 184.5
[M-H]- 390.96699 177.4
[M+NH4]+ 410.00809 183.5
[M+K]+ 430.93743 168.7
[M+H-H2O]+ 374.97153 167.4
[M+HCOO]- 436.97247 184.6
[M+CH3COO]- 450.98812 182.7
[M+Na-2H]- 412.94894 172.4
[M]+ 391.97372 188.7
[M]- 391.97482 188.7
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.