CID 135630644

478256-31-4

Structural Information

Molecular Formula
C16H12Br2N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C16H12Br2N4OS/c1-9-3-2-4-10(5-9)15-20-21-16(24)22(15)19-8-11-6-12(17)7-13(18)14(11)23/h2-8,23H,1H3,(H,21,24)/b19-8+
InChIKey
IQSRJWLYFOYWJY-UFWORHAWSA-N
Compound name
4-[(E)-(3,5-dibromo-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

465.90985 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.91713 160.2
[M+Na]+ 488.89907 173.1
[M-H]- 464.90257 169.1
[M+NH4]+ 483.94367 173.0
[M+K]+ 504.87301 155.0
[M+H-H2O]+ 448.90711 167.5
[M+HCOO]- 510.90805 171.7
[M+CH3COO]- 524.92370 173.0
[M+Na-2H]- 486.88452 163.7
[M]+ 465.90930 195.8
[M]- 465.91040 195.8
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.