CID 44588770

Tta-5

Structural Information

Molecular Formula
C17H12BrCl2N3OS2
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=C(N=NS2)C3=C(C=C(C=C3)Cl)Cl)Br
InChI
InChI=1S/C17H12BrCl2N3OS2/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
WVZZYRGGBIMOSV-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[4-(2,4-dichlorophenyl)thiadiazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

486.89822 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.90550 178.1
[M+Na]+ 509.88744 193.2
[M-H]- 485.89094 188.6
[M+NH4]+ 504.93204 192.2
[M+K]+ 525.86138 176.9
[M+H-H2O]+ 469.89548 178.7
[M+HCOO]- 531.89642 180.9
[M+CH3COO]- 545.91207 190.7
[M+Na-2H]- 507.87289 178.8
[M]+ 486.89767 203.2
[M]- 486.89877 203.2
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

patents stripe