CID 25227083

Chembl506334

Structural Information

Molecular Formula
C18H16BrN3O2S2
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=C(N=NS2)C3=CC=C(C=C3)OC)Br
InChI
InChI=1S/C18H16BrN3O2S2/c1-11-3-8-15(14(19)9-11)20-16(23)10-25-18-17(21-22-26-18)12-4-6-13(24-2)7-5-12/h3-9H,10H2,1-2H3,(H,20,23)
InChIKey
HLIVJWLFENFWJM-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[4-(4-methoxyphenyl)thiadiazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.98672 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.99400 176.5
[M+Na]+ 471.97594 189.2
[M-H]- 447.97944 186.8
[M+NH4]+ 467.02054 190.1
[M+K]+ 487.94988 174.8
[M+H-H2O]+ 431.98398 175.3
[M+HCOO]- 493.98492 188.2
[M+CH3COO]- 508.00057 189.0
[M+Na-2H]- 469.96139 178.2
[M]+ 448.98617 200.1
[M]- 448.98727 200.1
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.