CID 1890431

476484-60-3

Structural Information

Molecular Formula
C18H15BrClN3OS3
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)Cl)Br
InChI
InChI=1S/C18H15BrClN3OS3/c1-11-2-7-15(14(19)8-11)21-16(24)10-26-18-23-22-17(27-18)25-9-12-3-5-13(20)6-4-12/h2-8H,9-10H2,1H3,(H,21,24)
InChIKey
RRKIEZQMHPANHH-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.92493 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.93221 173.9
[M+Na]+ 521.91415 188.0
[M-H]- 497.91765 183.6
[M+NH4]+ 516.95875 186.9
[M+K]+ 537.88809 170.7
[M+H-H2O]+ 481.92219 174.6
[M+HCOO]- 543.92313 176.3
[M+CH3COO]- 557.93878 185.8
[M+Na-2H]- 519.89960 175.9
[M]+ 498.92438 197.1
[M]- 498.92548 197.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.