CID 135630622

497823-59-3

Structural Information

Molecular Formula
C14H10BrN5OS
SMILES
C1=CC=NC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C14H10BrN5OS/c15-10-4-5-12(21)9(7-10)8-17-20-13(18-19-14(20)22)11-3-1-2-6-16-11/h1-8,21H,(H,19,22)/b17-8+
InChIKey
RGUOIZCGTDDETA-CAOOACKPSA-N
Compound name
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.97894 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.98622 169.5
[M+Na]+ 397.96816 174.4
[M+NH4]+ 393.01276 172.5
[M+K]+ 413.94210 173.7
[M-H]- 373.97166 171.5
[M+Na-2H]- 395.95361 174.7
[M]+ 374.97839 169.9
[M]- 374.97949 169.9
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.