CID 1552102

Chembl175960

Structural Information

Molecular Formula
C17H11BrN2O3S2
SMILES
C1=CC=C(C(=C1)C(=O)NN2C(=O)/C(=C/C3=CC=C(C=C3)Br)/SC2=S)O
InChI
InChI=1S/C17H11BrN2O3S2/c18-11-7-5-10(6-8-11)9-14-16(23)20(17(24)25-14)19-15(22)12-3-1-2-4-13(12)21/h1-9,21H,(H,19,22)/b14-9-
InChIKey
BUCYZUBVHMVTFC-ZROIWOOFSA-N
Compound name
N-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

433.93945 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.94673 174.9
[M+Na]+ 456.92867 186.7
[M-H]- 432.93217 184.7
[M+NH4]+ 451.97327 189.2
[M+K]+ 472.90261 171.1
[M+H-H2O]+ 416.93671 174.7
[M+HCOO]- 478.93765 184.4
[M+CH3COO]- 492.95330 186.8
[M+Na-2H]- 454.91412 174.6
[M]+ 433.93890 193.3
[M]- 433.94000 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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