CID 6477515

Nsc679241

Structural Information

Molecular Formula
C21H12N2O2S3
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC4=C(S3)SC5=CC=CC=C5C4=O)/NC2=S
InChI
InChI=1S/C21H12N2O2S3/c24-18-14-8-4-5-9-17(14)28-20-15(18)10-13(27-20)11-16-19(25)23(21(26)22-16)12-6-2-1-3-7-12/h1-11H,(H,22,26)/b16-11+
InChIKey
STVGZEPRWJQVLV-LFIBNONCSA-N
Compound name
(5E)-5-[(4-oxothieno[2,3-b]thiochromen-2-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0061 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.01338 195.7
[M+Na]+ 442.99532 209.8
[M-H]- 418.99882 204.1
[M+NH4]+ 438.03992 210.2
[M+K]+ 458.96926 199.4
[M+H-H2O]+ 403.00336 192.1
[M+HCOO]- 465.00430 201.6
[M+CH3COO]- 479.01995 205.6
[M+Na-2H]- 440.98077 194.0
[M]+ 420.00555 198.9
[M]- 420.00665 198.9
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.