CID 1950122

577984-11-3

Structural Information

Molecular Formula
C19H18N4O2S3
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)SCC3=CC=CC=C3
InChI
InChI=1S/C19H18N4O2S3/c1-13(24)20-15-7-9-16(10-8-15)21-17(25)12-27-19-23-22-18(28-19)26-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKey
XLGYKUUCBQYMFC-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0592 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.06648 193.3
[M+Na]+ 453.04842 200.0
[M-H]- 429.05192 199.1
[M+NH4]+ 448.09302 202.3
[M+K]+ 469.02236 190.9
[M+H-H2O]+ 413.05646 185.3
[M+HCOO]- 475.05740 200.4
[M+CH3COO]- 489.07305 200.8
[M+Na-2H]- 451.03387 193.3
[M]+ 430.05865 195.6
[M]- 430.05975 195.6
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.