CID 6477394

Nsc658286

Structural Information

Molecular Formula
C22H15N3O5S
SMILES
CC(=O)NC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)N2)/C=C\3/C(=O)C4=CC=CC=C4OC3=O
InChI
InChI=1S/C22H15N3O5S/c1-12(26)23-14-8-6-13(7-9-14)10-17-20(28)25(22(31)24-17)11-16-19(27)15-4-2-3-5-18(15)30-21(16)29/h2-11H,1H3,(H,23,26)(H,24,31)/b16-11-,17-10+
InChIKey
SYBOIIILYUMIDY-KQRVFROYSA-N
Compound name
N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.07324 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.08052 203.0
[M+Na]+ 456.06246 210.8
[M-H]- 432.06596 210.5
[M+NH4]+ 451.10706 210.7
[M+K]+ 472.03640 203.8
[M+H-H2O]+ 416.07050 194.8
[M+HCOO]- 478.07144 213.1
[M+CH3COO]- 492.08709 226.8
[M+Na-2H]- 454.04791 199.1
[M]+ 433.07269 202.0
[M]- 433.07379 202.0
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.