CID 1588980

477332-73-3

Structural Information

Molecular Formula
C18H16N4O2S3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NC3=CC=C(C=C3)C(=O)N
InChI
InChI=1S/C18H16N4O2S3/c19-16(24)13-6-8-14(9-7-13)20-15(23)11-26-18-22-21-17(27-18)25-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,19,24)(H,20,23)
InChIKey
KORJMZLOTUTQFO-UHFFFAOYSA-N
Compound name
4-[[2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.04355 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.050826 189.1
[M+Na]+ 439.032768 196.2
[M-H]- 415.036274 194.6
[M+NH4]+ 434.077373 198.3
[M+K]+ 455.006708 186.9
[M+H-H2O]+ 399.040810 181.3
[M+HCOO]- 461.041751 196.0
[M+CH3COO]- 475.057401 196.8
[M+Na-2H]- 437.018216 188.7
[M]+ 416.04300142 190.2
[M]- 416.04409858 190.2
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.