CID 25226893

Chembl517092

Structural Information

Molecular Formula
C17H14BrN3OS2
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=C(N=NS2)C3=CC=CC=C3)Br
InChI
InChI=1S/C17H14BrN3OS2/c1-11-7-8-14(13(18)9-11)19-15(22)10-23-17-16(20-21-24-17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,22)
InChIKey
NYAYJFRJNXGZQC-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-(4-phenylthiadiazol-5-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.97617 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.98345 169.2
[M+Na]+ 441.96539 182.2
[M-H]- 417.96889 179.5
[M+NH4]+ 437.00999 184.0
[M+K]+ 457.93933 167.5
[M+H-H2O]+ 401.97343 168.4
[M+HCOO]- 463.97437 181.2
[M+CH3COO]- 477.99002 182.3
[M+Na-2H]- 439.95084 171.8
[M]+ 418.97562 191.1
[M]- 418.97672 191.1
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.