CID 57392094

Chembl1917169

Structural Information

Molecular Formula
C17H13BrN4O2S2
SMILES
C1=CC(=CC(=C1)NC(=S)N)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H13BrN4O2S2/c18-12-6-4-10(5-7-12)14(23)9-26-17-22-21-15(24-17)11-2-1-3-13(8-11)20-16(19)25/h1-8H,9H2,(H3,19,20,25)
InChIKey
AEKSXDAGYHJFQQ-UHFFFAOYSA-N
Compound name
[3-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.96634 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.97362 176.3
[M+Na]+ 470.95556 187.7
[M-H]- 446.95906 186.4
[M+NH4]+ 466.00016 187.6
[M+K]+ 486.92950 173.6
[M+H-H2O]+ 430.96360 174.7
[M+HCOO]- 492.96454 187.1
[M+CH3COO]- 506.98019 188.0
[M+Na-2H]- 468.94101 178.5
[M]+ 447.96579 196.9
[M]- 447.96689 196.9
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.