CID 1417181

477333-39-4

Structural Information

Molecular Formula
C19H19N3O2S3
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(S2)SCC3=CC=CC=C3
InChI
InChI=1S/C19H19N3O2S3/c1-13-8-9-16(24-2)15(10-13)20-17(23)12-26-19-22-21-18(27-19)25-11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKey
LFKGCVISUOUADM-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.06393 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.07121 191.0
[M+Na]+ 440.05315 199.5
[M-H]- 416.05665 197.3
[M+NH4]+ 435.09775 201.3
[M+K]+ 456.02709 190.6
[M+H-H2O]+ 400.06119 183.2
[M+HCOO]- 462.06213 198.2
[M+CH3COO]- 476.07778 199.5
[M+Na-2H]- 438.03860 189.7
[M]+ 417.06338 195.5
[M]- 417.06448 195.5
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.