CID 9588727

139298-32-1

Structural Information

Molecular Formula
C21H19N3O5S2
SMILES
COC1=C(C=C(C=C1)/C=N/NC(=O)COC2=CC=C(C=C2)/C=C/3\C(=O)NC(=S)S3)OC
InChI
InChI=1S/C21H19N3O5S2/c1-27-16-8-5-14(9-17(16)28-2)11-22-24-19(25)12-29-15-6-3-13(4-7-15)10-18-20(26)23-21(30)31-18/h3-11H,12H2,1-2H3,(H,24,25)(H,23,26,30)/b18-10+,22-11+
InChIKey
TVTXOCCXVRYRLD-OCJVEPCKSA-N
Compound name
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.0766 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.08388 205.7
[M+Na]+ 480.06582 211.4
[M-H]- 456.06932 213.3
[M+NH4]+ 475.11042 214.6
[M+K]+ 496.03976 204.2
[M+H-H2O]+ 440.07386 197.1
[M+HCOO]- 502.07480 218.0
[M+CH3COO]- 516.09045 231.3
[M+Na-2H]- 478.05127 202.8
[M]+ 457.07605 209.6
[M]- 457.07715 209.6
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.