CID 1294612

477313-73-8

Structural Information

Molecular Formula
C19H18BrN3O2S3
SMILES
CC1=C(C=CC(=C1)Br)NC(=O)CSC2=NN=C(S2)SCC3=CC=C(C=C3)OC
InChI
InChI=1S/C19H18BrN3O2S3/c1-12-9-14(20)5-8-16(12)21-17(24)11-27-19-23-22-18(28-19)26-10-13-3-6-15(25-2)7-4-13/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKey
QNYDKJAUJHMRLF-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.97446 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.98174 176.3
[M+Na]+ 517.96368 188.9
[M-H]- 493.96718 185.5
[M+NH4]+ 513.00828 188.3
[M+K]+ 533.93762 172.8
[M+H-H2O]+ 477.97172 175.9
[M+HCOO]- 539.97266 182.7
[M+CH3COO]- 553.98831 187.8
[M+Na-2H]- 515.94913 178.4
[M]+ 494.97391 199.2
[M]- 494.97501 199.2
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.