CID 135630605

478255-73-1

Structural Information

Molecular Formula
C16H13BrN4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C16H13BrN4OS/c1-10-3-2-4-11(7-10)15-19-20-16(23)21(15)18-9-12-8-13(17)5-6-14(12)22/h2-9,22H,1H3,(H,20,23)/b18-9+
InChIKey
JZCIEUVLXAOULV-GIJQJNRQSA-N
Compound name
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.99933 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.00661 170.9
[M+Na]+ 410.98855 185.1
[M-H]- 386.99205 179.6
[M+NH4]+ 406.03315 184.8
[M+K]+ 426.96249 169.5
[M+H-H2O]+ 370.99659 169.1
[M+HCOO]- 432.99753 186.3
[M+CH3COO]- 447.01318 183.9
[M+Na-2H]- 408.97400 173.5
[M]+ 387.99878 190.9
[M]- 387.99988 190.9
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.