CID 6882191

489443-98-3

Structural Information

Molecular Formula
C19H18N4OS3
SMILES
CC1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)N/N=C/C3=CC=CC=C3
InChI
InChI=1S/C19H18N4OS3/c1-14-7-9-16(10-8-14)12-25-18-22-23-19(27-18)26-13-17(24)21-20-11-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,21,24)/b20-11+
InChIKey
RKEIFXMYFNTFBG-RGVLZGJSSA-N
Compound name
N-[(E)-benzylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.06427 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.07155 191.0
[M+Na]+ 437.05349 199.2
[M-H]- 413.05699 198.2
[M+NH4]+ 432.09809 201.6
[M+K]+ 453.02743 189.7
[M+H-H2O]+ 397.06153 182.5
[M+HCOO]- 459.06247 200.4
[M+CH3COO]- 473.07812 199.6
[M+Na-2H]- 435.03894 191.3
[M]+ 414.06372 194.1
[M]- 414.06482 194.1
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.