CID 6478098

5-(2h,3h-benzo[3,4-e]1,4-dioxan-6-ylmethylene)-3-[(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C18H14N2O5S3
SMILES
C1COC2=C(O1)C=CC(=C2)/C=C/3\C(=O)N(C(=S)S3)NS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H14N2O5S3/c21-17-16(11-12-6-7-14-15(10-12)25-9-8-24-14)27-18(26)20(17)19-28(22,23)13-4-2-1-3-5-13/h1-7,10-11,19H,8-9H2/b16-11+
InChIKey
MRZRTMRTPVTCPI-LFIBNONCSA-N
Compound name
N-[(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0065 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.01378 197.2
[M+Na]+ 456.99572 205.2
[M-H]- 432.99922 205.8
[M+NH4]+ 452.04032 205.8
[M+K]+ 472.96966 199.4
[M+H-H2O]+ 417.00376 192.0
[M+HCOO]- 479.00470 200.5
[M+CH3COO]- 493.02035 205.2
[M+Na-2H]- 454.98117 199.9
[M]+ 434.00595 197.6
[M]- 434.00705 197.6
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.