CID 1552030

Mls000912167

Structural Information

Molecular Formula
C16H11BrN2O3S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)NN2C(=O)/C(=C\C3=CC=C(C=C3)Br)/SC2=S
InChI
InChI=1S/C16H11BrN2O3S3/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-4-2-1-3-5-13/h1-10,18H/b14-10+
InChIKey
DMGRPZIUVKNGBN-GXDHUFHOSA-N
Compound name
N-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

453.91153 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.91881 173.3
[M+Na]+ 476.90075 186.3
[M-H]- 452.90425 183.2
[M+NH4]+ 471.94535 187.4
[M+K]+ 492.87469 169.5
[M+H-H2O]+ 436.90879 173.8
[M+HCOO]- 498.90973 179.3
[M+CH3COO]- 512.92538 219.2
[M+Na-2H]- 474.88620 176.5
[M]+ 453.91098 191.2
[M]- 453.91208 191.2
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

No patent data available for this compound.