CID 6886499

315200-99-8

Structural Information

Molecular Formula
C18H16N4OS3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)N/N=C/C3=CC=CC=C3
InChI
InChI=1S/C18H16N4OS3/c23-16(20-19-11-14-7-3-1-4-8-14)13-25-18-22-21-17(26-18)24-12-15-9-5-2-6-10-15/h1-11H,12-13H2,(H,20,23)/b19-11+
InChIKey
XXIRTVWENYHGBO-YBFXNURJSA-N
Compound name
N-[(E)-benzylideneamino]-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

400.0486 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.05588 186.5
[M+Na]+ 423.03782 194.5
[M-H]- 399.04132 193.6
[M+NH4]+ 418.08242 197.4
[M+K]+ 439.01176 185.2
[M+H-H2O]+ 383.04586 178.1
[M+HCOO]- 445.04680 196.3
[M+CH3COO]- 459.06245 195.2
[M+Na-2H]- 421.02327 187.8
[M]+ 400.04805 188.9
[M]- 400.04915 188.9
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.