CID 135630260

478253-74-6

Structural Information

Molecular Formula
C14H11BrN4O3S
SMILES
COC1=C(C(=CC(=C1)/C=N/N2C(=NNC2=S)C3=CC=CO3)Br)O
InChI
InChI=1S/C14H11BrN4O3S/c1-21-11-6-8(5-9(15)12(11)20)7-16-19-13(17-18-14(19)23)10-3-2-4-22-10/h2-7,20H,1H3,(H,18,23)/b16-7+
InChIKey
BFZYYEPMYYRRTE-FRKPEAEDSA-N
Compound name
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.9735 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.98078 170.5
[M+Na]+ 416.96272 186.2
[M-H]- 392.96622 181.1
[M+NH4]+ 412.00732 184.9
[M+K]+ 432.93666 173.7
[M+H-H2O]+ 376.97076 169.7
[M+HCOO]- 438.97170 188.4
[M+CH3COO]- 452.98735 184.9
[M+Na-2H]- 414.94817 172.8
[M]+ 393.97295 195.1
[M]- 393.97405 195.1
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.