CID 135630560

478254-81-8

Structural Information

Molecular Formula
C15H10BrClN4OS
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C15H10BrClN4OS/c16-11-4-5-13(22)10(6-11)8-18-21-14(19-20-15(21)23)9-2-1-3-12(17)7-9/h1-8,22H,(H,20,23)/b18-8+
InChIKey
VQSMLXPNBZFOFD-QGMBQPNBSA-N
Compound name
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.94473 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.95201 171.6
[M+Na]+ 430.93395 187.0
[M-H]- 406.93745 180.4
[M+NH4]+ 425.97855 185.7
[M+K]+ 446.90789 170.4
[M+H-H2O]+ 390.94199 170.4
[M+HCOO]- 452.94293 182.9
[M+CH3COO]- 466.95858 184.8
[M+Na-2H]- 428.91940 174.4
[M]+ 407.94418 193.2
[M]- 407.94528 193.2
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.