CID 1379743

Schembl5162795

Structural Information

Molecular Formula
C14H7ClN2O4S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C2=CC=C(O2)/C=C/3\C(=O)NC(=S)S3
InChI
InChI=1S/C14H7ClN2O4S2/c15-10-5-7(17(19)20)1-3-9(10)11-4-2-8(21-11)6-12-13(18)16-14(22)23-12/h1-6H,(H,16,18,22)/b12-6+
InChIKey
ODGRFEPUNYDDDJ-WUXMJOGZSA-N
Compound name
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

365.95358 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.96086 184.0
[M+Na]+ 388.94280 192.8
[M-H]- 364.94630 192.8
[M+NH4]+ 383.98740 197.4
[M+K]+ 404.91674 182.0
[M+H-H2O]+ 348.95084 183.8
[M+HCOO]- 410.95178 191.8
[M+CH3COO]- 424.96743 198.8
[M+Na-2H]- 386.92825 181.7
[M]+ 365.95303 184.1
[M]- 365.95413 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe