CID 25227262

Chembl520336

Structural Information

Molecular Formula
C17H12BrF2N3OS2
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=C(N=NS2)C3=C(C=C(C=C3)F)F)Br
InChI
InChI=1S/C17H12BrF2N3OS2/c1-9-2-5-14(12(18)6-9)21-15(24)8-25-17-16(22-23-26-17)11-4-3-10(19)7-13(11)20/h2-7H,8H2,1H3,(H,21,24)
InChIKey
ZHBWALUWELSVJB-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[4-(2,4-difluorophenyl)thiadiazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.9573 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.96458 175.8
[M+Na]+ 477.94652 189.9
[M-H]- 453.95002 183.9
[M+NH4]+ 472.99112 189.4
[M+K]+ 493.92046 174.2
[M+H-H2O]+ 437.95456 173.2
[M+HCOO]- 499.95550 185.6
[M+CH3COO]- 513.97115 188.0
[M+Na-2H]- 475.93197 175.8
[M]+ 454.95675 196.5
[M]- 454.95785 196.5
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.