CID 25226899

Chembl519532

Structural Information

Molecular Formula
C17H14BrN3O2S2
SMILES
COC1=CC=C(C=C1)C2=C(SN=N2)SCC(=O)NC3=CC=CC=C3Br
InChI
InChI=1S/C17H14BrN3O2S2/c1-23-12-8-6-11(7-9-12)16-17(25-21-20-16)24-10-15(22)19-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,22)
InChIKey
RUOAPIJMPSXOPX-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[4-(4-methoxyphenyl)thiadiazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.97107 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.97835 172.1
[M+Na]+ 457.96029 184.6
[M-H]- 433.96379 182.3
[M+NH4]+ 453.00489 186.0
[M+K]+ 473.93423 170.4
[M+H-H2O]+ 417.96833 171.0
[M+HCOO]- 479.96927 184.2
[M+CH3COO]- 493.98492 184.8
[M+Na-2H]- 455.94574 174.9
[M]+ 434.97052 195.1
[M]- 434.97162 195.1
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.