CID 1544134

477313-74-9

Structural Information

Molecular Formula
C18H16BrN3O2S3
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C18H16BrN3O2S3/c1-24-15-7-5-12(6-8-15)10-25-17-21-22-18(27-17)26-11-16(23)20-14-4-2-3-13(19)9-14/h2-9H,10-11H2,1H3,(H,20,23)
InChIKey
SQJMPTZTFBDZCL-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-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

480.9588 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.96608 172.2
[M+Na]+ 503.94802 184.7
[M-H]- 479.95152 181.3
[M+NH4]+ 498.99262 184.6
[M+K]+ 519.92196 168.8
[M+H-H2O]+ 463.95606 171.9
[M+HCOO]- 525.95700 179.1
[M+CH3COO]- 539.97265 183.9
[M+Na-2H]- 501.93347 175.3
[M]+ 480.95825 194.5
[M]- 480.95935 194.5
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.