CID 1388200

477331-60-5

Structural Information

Molecular Formula
C20H21N3OS3
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(S2)SCC3=CC=CC=C3)C
InChI
InChI=1S/C20H21N3OS3/c1-13-9-14(2)18(15(3)10-13)21-17(24)12-26-20-23-22-19(27-20)25-11-16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKey
VOXMJNZSKARCBL-UHFFFAOYSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0847 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09198 191.5
[M+Na]+ 438.07392 200.7
[M-H]- 414.07742 198.0
[M+NH4]+ 433.11852 202.3
[M+K]+ 454.04786 191.0
[M+H-H2O]+ 398.08196 183.9
[M+HCOO]- 460.08290 198.1
[M+CH3COO]- 474.09855 200.2
[M+Na-2H]- 436.05937 188.8
[M]+ 415.08415 195.5
[M]- 415.08525 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.