CID 9588726

139298-31-0

Structural Information

Molecular Formula
C20H17N3O4S2
SMILES
COC1=CC=C(C=C1)/C=N/NC(=O)COC2=CC=C(C=C2)/C=C/3\C(=O)NC(=S)S3
InChI
InChI=1S/C20H17N3O4S2/c1-26-15-6-4-14(5-7-15)11-21-23-18(24)12-27-16-8-2-13(3-9-16)10-17-19(25)22-20(28)29-17/h2-11H,12H2,1H3,(H,23,24)(H,22,25,28)/b17-10+,21-11+
InChIKey
AQTQWCIMESMCGD-NEUPYCBHSA-N
Compound name
N-[(E)-(4-methoxyphenyl)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

427.06604 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.07332 198.8
[M+Na]+ 450.05526 204.7
[M-H]- 426.05876 206.4
[M+NH4]+ 445.09986 208.9
[M+K]+ 466.02920 196.9
[M+H-H2O]+ 410.06330 190.3
[M+HCOO]- 472.06424 211.4
[M+CH3COO]- 486.07989 224.9
[M+Na-2H]- 448.04071 196.4
[M]+ 427.06549 200.6
[M]- 427.06659 200.6
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.