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 164.2
[M+Na]+ 397.96816 178.6
[M-H]- 373.97166 171.8
[M+NH4]+ 393.01276 177.1
[M+K]+ 413.94210 163.2
[M+H-H2O]+ 357.97620 162.4
[M+HCOO]- 419.97714 179.2
[M+CH3COO]- 433.99279 177.2
[M+Na-2H]- 395.95361 168.6
[M]+ 374.97839 183.7
[M]- 374.97949 183.7
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.